1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

trisodium;(4Z)-3-oxo-4-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2,7-disulfonate

2.1.2 InChI

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

2.1.3 InChI Key

VOBHRQFELWTZFS-AWLRYRRCSA-K

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=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/C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

2.2 Create Date

2005-08-08

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	1200
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

Amaranth

Amaranth

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ACTIVE PHARMA INGREDIENTS

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13 USDMF

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EXCIPIENTS BY APPLICATIONS

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2 Coating Systems & Additives

2 Taste Masking

1 Parenteral

REF. STANDARDS & IMPURITIES

1 Others

ANALYTICAL

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