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Indocyanine Green
CAS: 3599-32-4 | C43H48N2NaO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3599-32-4
Molecular Formula:
C43H48N2NaO6S2
Molecular Mass:
775.99 g/mol
Names and Synonyms:
Indocyanine Green
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)
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
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
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
ICG
Indocyanine green
Cardio Green
Wofaverdin
Indocyanin green
Ujoviridin
HWD Indocyanine Green
4,5-Benzoindotricarbocyanine
IR 125
NK 2611
NK 2612
Opthagreen
SO 270
Identifiers:
SMILES:
CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 775.99 g/mol | CAS Common Chemistry |
| 775.989 g/mol | RDKit | |
| 775.2851485360001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 221.79319999999933 | RDKit |
