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Indigo Carmine
CAS: 860-22-0 | C16H10N2Na2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
860-22-0
Molecular Formula:
C16H10N2Na2O8S2
Molecular Weight:
468.3760000000001 g/mol
Names and Synonyms:
Indigo Carmine
Sepisperse Dry 1003
A.F. Blue No. 2
Sepisperse Dry Blue
Disodium 2,2′-biindolylidene-3,3′-dione-5,5′-disulfonate
Indigo carmine E 132
Blue No. 2
Indigo carmine 85E132
Carmine indigo
Japan Food Blue No. 2
Blue 2
Cogilor Blue 511.11
Basovit Blue 665E
FD&C Blue No. 2-37006
Eurocert Indigo Carmine 311811
Neelicol Indigo Carmine
Indigo Carmine 36009
Necol Indigo Carmine
Usacert FD & C Blue No 2-310118
FD & C Blue No 2-307045
Water Blue 177557
Water Blue 177558
Indigo Carmine 307019
Indigo Carmine 37006
WAS 35
Indigo carmine NB
Food Blue 2
Usacert FD and C Blue No. 2
FD and C Blue 2
Japan Blue 2
5,5′-Indigodisulfonic acid disodium salt
Indigotin
Indigotin (solubilized)
E 132
Indigotine
Indigotine Carmine
FD&C Blue No. 2
Food Blue No. 1
Acid Blue 74
Soluble indigo blue
Disodium 5,5′-indigotin disulfonate
L Blue Z 5010
Disodium 5,5′-indigodisulfonate
Sodium 5,5′-indigodisulfonate
Indigotine IA
FD and C Blue No. 2
Usacert Blue No. 2
Sumitomo Wool Blue SBC
Soluble indigo
Sodium 5,5′-indigotindisulfonate
San-ei Indigo Carmine
Mitsui Indigo Carmine
Maple Indigo Carmine
Intense Blue
Indocarmine F
Indigotine Lake
Indigotine Extra Pure A
Indigotine disodium salt
Indigotine Blue LZ
Indigotine N
Indigotine I
Indigotine B
Indigo Carmine X
Indigo Extract
Indigo Carmine Powder
Indigo Carmine Conc. FQ
Indigo Carmine BP
Indigo Carmine AC
Indigo Carmine A
Indigo carmine
Hexacol Indigo Carmine Supra
Hexacert Blue No. 2
HD Indigo Carmine Supra
HD Indigo Carmine
Grape Blue A
Food Blue 1
Edicol Supra Blue X
Dolkwal Indigo Carmine
C.I. Natural Blue 2
C.I. Food Blue 1
Cilefa Blue R
Carmine Blue
Canacert Indigo Carmine
Bucacid Indigotine B
FD & C Blue 2
Atul Indigo Carmine
Aniline Carmine Powder
Amacid Brilliant Blue
Airedale Blue IN
Acid Leather Blue IC
Food Blue No. 2
Ariavit Indigo Carmine
Acid Blue W
C.I. 75781
C.I. 73015
12070 Blue
1311 Blue
1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, disodium salt
C.I. Acid Blue 74
[Δ2,2′-Biindoline]-5,5′-disulfonic acid, 3,3′-dioxo-, disodium salt
1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, sodium salt (1:2)
Identifiers:
SMILES:
O=C1C(=C2Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21.[Na].[Na]
InChI:
InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 468.38 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Indigo_carmine None | Legacy Database |
| cas-canonical-smile | [Na].O=C1C2=CC(=CC=C2NC1=C3NC4=CC=C(C=C4C3=O)S(=O)(=O)O)S(=O)(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);; None | Legacy Database |
| cas-inchi-key | InChIKey=BBHXOPLQIHJZNV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Indigo carmine None | Legacy Database |
| wikipedia-name | Indigo carmine None | Legacy Database |
| LogP | 0.5466 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 468.3760000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 467.96739584 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 30 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 166.93999999999997 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 106.95360000000004 | RDKit |
