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Indocyanine Green Impurity 17

CAT: 1299-RM-I301017-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I301017-01Size:10 mg
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CAS Number
63450-66-8
Synonyms
4- (1,1-dimethyl-2- (6- (N-phenylacetamido) hexa-1,3,5-trien-1-yl) -1H-benzo[e]indol-3-ium-3-yl) butane-1-sulfonate
Molecular Formula
C32H34N2O4S
Molecular Weight
542.69
Target Alternative Name
Indocyanine Green
Product Name Synonym
4- (1,1-dimethyl-2- (6- (N-phenylacetamido) hexa-1,3,5-trien-1-yl) -1H-benzo[e]indol-3-ium-3-yl) butane-1-sulfonate

Chemical Information

1h-benz(e)indolium, 2-(6-(acetylphenylamino)-1,3,5-hexatrien-1-yl)-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt
CAS Number63450-66-8
PubChem CID135848160
IUPAC Name4-[2-[(1E,3E,5E)-6-(N-acetylanilino)hexa-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
Molecular FormulaC32H34N2O4S
Molecular Weight542.7
XLogP5.3
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity1060
SMILES
CC(=O)N(/C=C/C=C/C=C/C1=[N+](C2=C(C1(C)C)C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C32H34N2O4S/c1-25(35)33(27-16-7-6-8-17-27)22-12-5-4-9-19-30-32(2,3)31-28-18-11-10-15-26(28)20-21-29(31)34(30)23-13-14-24-39(36,37)38/h4-12,15-22H,13-14,23-24H2,1-3H3
InChIKey
BIRXJKJWUZPHPJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1h-benz(e)indolium, 2-(6-(acetylphenylamino)-1,3,5-hexatrien-1-yl)-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt
CAS: 63450-66-8
CID: 135848160
Formula: C32H34N2O4S
MW: 542.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.7
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass542.22392874
Monoisotopic Mass542.22392874
Topological Polar Surface Area88.9 Ų
Heavy Atom Count39
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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