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Indocyanine Green (~90%)

CAT: 0572-TRC-I697000-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I697000-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3599-32-4
Hazard Statement
Causes skin irritation.
Smiles
[Na+].CC1(C)\C(=C\C=C\C=C\C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)\N(CCCCS(=O)(=O)[O-])c5ccc6ccccc6c15
Molecular Formula
C43 H47 N2 O6 S2 . Na
Molecular Weight
774.96
InChI
InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
Additionnal Information
IUPAC name: sodium;4-[(2Z)-2-[(2E,4E,6Z)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Indocyanine Green

Indocyanine green is a cyanine dye, a benzoindole and a 1,1-diunsubstituted alkanesulfonate.

CAS Number3599-32-4
PubChem CID5282412
IUPAC Namesodium 4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
Molecular FormulaC43H47N2NaO6S2
Molecular Weight775.0
Topological Polar Surface Area137
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count54
Formal Charge0
Complexity1520
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])/C=C/C=C/C=C/C=C\4/C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]
InChI
InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
InChIKey
MOFVSTNWEDAEEK-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Indocyanine Green
CAS: 3599-32-4
CID: 5282412
Formula: C43H47N2NaO6S2
MW: 775.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight775.0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass774.27732385
Monoisotopic Mass774.27732385
Topological Polar Surface Area137 Ų
Heavy Atom Count54
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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