Indigo Carmine

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₆H₈N₂Na₂O₈S₂

Molecular Weight

466.4 g/mol

InChI Key

KHLVKKOJDHCJMG-QDBORUFSSA-L

1 2D Structure

Indigo Carmine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;(2E)-3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate

2.1.2 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);;/q;2*+1/p-2/b14-13+;;

2.1.3 InChI Key

KHLVKKOJDHCJMG-QDBORUFSSA-L

2.1.4 Canonical SMILES

C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+]

2.1.5 Isomeric SMILES

C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)/C(=C\3/C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])/N2.[Na+].[Na+]

2.2 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₈N₂Na₂O₈S₂
Molecular Weight	466.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	0
Exact Mass	465.95174613 g/mol
Monoisotopic Mass	465.95174613 g/mol
Topological Polar Surface Area	189 A^2
Heavy Atom Count	30
Formal Charge	0
Complexity	855
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3