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Chemistry

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Also known as:

Molecular Formula

C₂₀H₁₁N₂Na₃O₁₀S₃

Molecular Weight

604.5 g/mol

InChI Key

IVNZBWNBYXERPK-DZGBHZPSSA-K

1 2D Structure

New Coccine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

trisodium;(8Z)-7-oxo-8-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1,3-disulfonate

2.1.2 InChI

InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-20+;;;

2.1.3 InChI Key

IVNZBWNBYXERPK-DZGBHZPSSA-K

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=C3C(=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

2.1.5 Isomeric SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C/3\C(=O)C=CC4=C3C(=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

2.2 Create Date

2006-10-24

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₁N₂Na₃O₁₀S₃
Molecular Weight	604.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	2
Exact Mass	603.92689092 g/mol
Monoisotopic Mass	603.92689092 g/mol
Topological Polar Surface Area	238 A^2
Heavy Atom Count	38
Formal Charge	0
Complexity	1190
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	4

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New Coccine

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