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216699-36-4 molecular structure
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16-(2-carboxylato-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-3λ4-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium

ChemBase ID: 153664
Molecular Formular: C37H33N3O7
Molecular Mass: 631.67382
Monoisotopic Mass: 631.23185041
SMILES and InChIs

SMILES:
c1cc(c(cc1C(=O)ON1C(=O)CCC1=O)c1c2cc3c4c(c2[o+]c2c1cc1c5c2CCCN5CCC1)CCCN4CCC3)C(=O)[O-]
Canonical SMILES:
O=C(c1ccc(c(c1)c1c2cc3CCCN4c3c(c2[o+]c2c1cc1CCCN3c1c2CCC3)CCC4)C(=O)[O-])ON1C(=O)CCC1=O
InChI:
InChI=1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-37(45)22-9-10-23(36(43)44)26(19-22)31-27-17-20-5-1-13-38-15-3-7-24(32(20)38)34(27)46-35-25-8-4-16-39-14-2-6-21(33(25)39)18-28(31)35/h9-10,17-19H,1-8,11-16H2
InChIKey:
KWADUASJUMATIK-UHFFFAOYSA-N

Cite this record

CBID:153664 http://www.chembase.cn/molecule-153664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
16-(2-carboxylato-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-3λ4-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium
IUPAC Traditional name
16-(2-carboxylato-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-3λ4-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium
Synonyms
6-Carboxy-X-rhodamine N-succinimidyl ester
CAS Number
216699-36-4
MDL Number
MFCD07437881
PubChem SID
162247803
PubChem CID
2762610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
44617 external link Add to cart Please log in.
Data Source Data ID
PubChem 2762610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.121569  H Acceptors
H Donor LogD (pH = 5.5) 4.3311157 
LogD (pH = 7.4) 3.23984  Log P 6.4425607 
Molar Refractivity 188.1531 cm3 Polarizability 68.69649 Å3
Polar Surface Area 123.43 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Storage Temperature
-20°C expand Show data source
Suitability
in accordance for fluorescence expand Show data source
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C37H33N3O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 44617 external link
Other Notes
Real-time PCR for nucleic acid detection using labeled primers or nucleotides with this rhodamine X derivative

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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