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Molecule
Indocyanine Green
CAS: 3599-32-4 · C43H48N2NaO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3599-32-4
- Molecular Formula
- C43H48N2NaO6S2
- Molecular Mass
- 775.99 g/mol
Identifiers
CAS Registry Number
3599-32-4
SMILES
CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na]
InChI Key
AANGVCDSLQANGQ-UHFFFAOYSA-N
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);
Names and Synonyms
- Indocyanine Green Common Name
- 1H-Benz[e]indolium, 2-[7-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]-1,3,5-heptatrien-1-yl]-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt, sodium salt (1:1) Synonym
- 1H-Benz[e]indolium, 2-[7-[1,1-dimethyl-3-(4-sulfobutyl)benz[e]indolin-2-ylidene]-1,3,5-heptatrienyl]-1,1-dimethyl-3-(4-sulfobutyl)-, hydroxide, inner salt, sodium salt Synonym
- 1H-Benz[e]indolium, 2-[7-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]-1,3,5-heptatrienyl]-1,1-dimethyl-3-(4-sulfobutyl)-, hydroxide, inner salt, sodium salt Synonym
- 1H-Benz[e]indolium, 2-[7-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]-1,3,5-heptatrienyl]-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt, sodium salt Synonym
- ICG Synonym
- Indocyanine green Synonym
- Cardio Green Synonym
- Wofaverdin Synonym
- Indocyanin green Synonym
- Ujoviridin Synonym
- HWD Indocyanine Green Synonym
- 4,5-Benzoindotricarbocyanine Synonym
- IR 125 Synonym
- NK 2611 Synonym
- NK 2612 Synonym
- Opthagreen Synonym
- SO 270 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 775.99 g/mol | CAS Common Chemistry |
| 775.989 g/mol | RDKit | |
| 776.983 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indocyanine_green | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)([O-])CCCC[N+]=1C=2C=CC=3C=CC=CC3C2C(C1C=CC=CC=CC=C4N(C=5C=CC=6C=CC=CC6C5C4(C)C)CCCCS(=O)(=O)O)(C)C | CAS Common Chemistry |
| 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); | CAS Common Chemistry |
| InChI Key | InChIKey=AANGVCDSLQANGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Indocyanine green | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 117.82 Ų | RDKit |
| LogP | 8.332100000000008 | RDKit |
| 8.3321 | RDKit | |
| 9.12 | chempirical lib | |
| Molar Refractivity | 221.79319999999933 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3256 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 775.2851485360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 775.99 g/mol. Edit any field — others recompute live.
