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350496-77-4 molecular structure
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2-(3-{4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene}prop-1-en-1-yl)-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

ChemBase ID: 156555
Molecular Formular: C42H49N3O8S
Molecular Mass: 755.91876
Monoisotopic Mass: 755.32403654
SMILES and InChIs

SMILES:
CC1(c2cc(ccc2[N+](=C1/C=C/C=C\1/C=C(Oc2c1cc1c3c2CCCN3CCC1)C(C)(C)C)CCCCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-])C
Canonical SMILES:
O=C(ON1C(=O)CCC1=O)CCCCC[N+]1=C(/C=C/C=C\2/C=C(Oc3c2cc2CCCN4c2c3CCC4)C(C)(C)C)C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C
InChI:
InChI=1S/C42H49N3O8S/c1-41(2,3)35-25-27(31-24-28-13-10-21-43-22-11-14-30(39(28)43)40(31)52-35)12-9-15-34-42(4,5)32-26-29(54(49,50)51)17-18-33(32)44(34)23-8-6-7-16-38(48)53-45-36(46)19-20-37(45)47/h9,12,15,17-18,24-26H,6-8,10-11,13-14,16,19-23H2,1-5H3
InChIKey:
VRVHFNHPKUVWIW-UHFFFAOYSA-N

Cite this record

CBID:156555 http://www.chembase.cn/molecule-156555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-{4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene}prop-1-en-1-yl)-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
IUPAC Traditional name
2-(3-{4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene}prop-1-en-1-yl)-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethylindol-1-ium-5-sulfonate
Synonyms
2-[3-(11-tert.-Butylpyrano[3,2-g]pyrido[3,2,1-ij]quinolin-9-ylidene)-1-propenyl]-1-[5-(succinimidooxycarbonyl)-pentyl]-3,3-dimethylindolio-5-sulfonate
Fluorescent red 635 reactive
CAS Number
350496-77-4
MDL Number
MFCD03099336
PubChem SID
24864707
162250692
PubChem CID
5853561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
39779 external link Add to cart Please log in.
Data Source Data ID
PubChem 5853561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.8692477  H Acceptors
H Donor LogD (pH = 5.5) 6.209396 
LogD (pH = 7.4) 6.2172847  Log P 3.6237683 
Molar Refractivity 220.8769 cm3 Polarizability 80.05401 Å3
Polar Surface Area 136.36 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble expand Show data source
Fluorescence
λex 635 nm; λem 665 nm in 0.1 M phosphate pH 7.0 (non-covalent binding to BSA enhances fluorescence emission) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C42H49N3O8S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 39779 external link
Application
Amino-reactive biolabel excited by red lasers (He-Ne; 633 nm) and diode lasers (635-650 nm). Molar absorption 200′000 1/M cm, abs: (conjugate) 650 nm, em: (conjugate) 670 nm, QY is fairly low in aqueous media, but up to 0.4 for conjugates.
Features and Benefits
Hemicyanine dye Fluorescent red 630 match excitation by He-Ne laser line at 633 nm, Argon or Argon-Krypton laser lines at 647 nm and diode lasers (635-650 nm). BenefitsIdeal match to common excitation light sourcesHigh molar absorption (200.000 M-1cm-1) Fairly low quantum yield if dissolved inaqueous media, but very strong increase by coupling to target molecule.Superior solid state fluorescence making them certainly useful to label DNA for preparation of glass arrays
General description
Fluorescent red NHS is an aminoreactive fluorescent biolabel designed for excitation by red lasers (He/Ne; 633 nm) and diode lasers (635 - 650 nm). It can be used for covalent coupling to proteins and other biomolecules containing primary amino groups like aminomodified DNA-oligomers and aminomodified biotin. The chromophore responsible for absoprtion maximum is based on a bridged hemicyanine.Fluorescent red 635-NHS exhibits a fairly low fluorescence quantum yield if dissolved in aqueous media, but after coupling to a target signal intensity can rise up to one order of magnitude as demonstrated for protein conjugates and labeled oligomers. Together with the quantum yield the fluorescence lifetime increases drastically.Within the conjugate absorption of the label shifts slightly to the red while position and shape of the emission spectrum remain nearly unchanged.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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