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158358-57-7 molecular structure
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9-cyano-3-(diethylamino)-6-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}(ethyl)amino)-10λ4-xanthen-10-ylium chloride

ChemBase ID: 133522
Molecular Formular: C30H35ClN4O5
Molecular Mass: 567.0757
Monoisotopic Mass: 566.22959792
SMILES and InChIs

SMILES:
CCN(CC)c1ccc2c(c1)[o+]c1cc(ccc1c2C#N)N(CC)CCCCCC(=O)ON1C(=O)CCC1=O.[Cl-]
Canonical SMILES:
CCN(c1ccc2c(c1)[o+]c1c(c2C#N)ccc(c1)N(CC)CC)CCCCCC(=O)ON1C(=O)CCC1=O.[Cl-]
InChI:
InChI=1S/C30H35N4O5.ClH/c1-4-32(5-2)21-11-13-23-25(20-31)24-14-12-22(19-27(24)38-26(23)18-21)33(6-3)17-9-7-8-10-30(37)39-34-28(35)15-16-29(34)36;/h11-14,18-19H,4-10,15-17H2,1-3H3;1H/q+1;/p-1
InChIKey:
FSUOQVGBXADQGH-UHFFFAOYSA-M

Cite this record

CBID:133522 http://www.chembase.cn/molecule-133522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-cyano-3-(diethylamino)-6-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}(ethyl)amino)-10λ4-xanthen-10-ylium chloride
IUPAC Traditional name
9-cyano-3-(diethylamino)-6-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}(ethyl)amino)-10λ4-xanthen-10-ylium chloride
Synonyms
NIR-1
9-Cyano-N,N,N′-triethylpyronine-N′-caproic acid N-hydroxysuccinimide ester chloride
N,N,N-Triethyl-N-[5-(N-succinimidyloxycarbonyl)pentyl]-9-cyanopyronine chloride
NIR-667 NHS ester
NIR-667 N-succinimidyl ester
CAS Number
158358-57-7
151134-79-1
MDL Number
MFCD01310495
PubChem SID
162227799
24889563
PubChem CID
2763061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.709124  H Acceptors
H Donor LogD (pH = 5.5) 5.4201784 
LogD (pH = 7.4) 5.420279  Log P 5.4202805 
Molar Refractivity 150.7334 cm3 Polarizability 58.75793 Å3
Polar Surface Area 107.09 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 667 nm; λem 685 nm in acetonitrile 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
26-36 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
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥85% (HPLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C30H35ClN4O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 91815 external link
Other Notes
Near IR fluorescent probe used for amino acid detection (λex: 667 nm, λem 690 nm) by capillary in atto-mol level by electrophoresis. Amino and sulfhydryl reactive water-soluble label1
Sigma Aldrich - C6331 external link
Application
Fluorescent label for amino acids allows for detection of alanine, arginine, glycine, glutamic and aspartic acid in the 0.8-4.5 × 10-18 M range.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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