Compound Summary for: CID 24181121

Molecular Formula: C16H13N3NaO7S2+   Molecular Weight: 446.410089   InChIKey: ZUEXZQKCPUZNJD-UHFFFAOYSA-N
Compound Information
CID 24181121
Create Date: 2008-02-29
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 446.410089 [g/mol]
Molecular FormulaC16H13N3NaO7S2+
H-Bond Donor4
H-Bond Acceptor10
Rotatable Bond Count4
Exact Mass446.009261
MonoIsotopic Mass446.009261
Topological Polar Surface Area193
Heavy Atom Count29
Formal Charge1
Complexity894
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;5-amino-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
InChIInChI=1S/C16H13N3O7S2.Na/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;/h1-8,18H,17H2,(H,21,22,23)(H,24,25,26);/q;+1
InChIKeyZUEXZQKCPUZNJD-UHFFFAOYSA-N
Canonical SMILESC1=CC=C(C=C1)NN=C2C(=CC3=CC(=CC(=C3C2=O)N)S(=O)(=O)O)S(=O)(=O)O.[Na+]
Isomeric SMILESC1=CC=C(C=C1)NN=C2C(=CC3=CC(=CC(=C3C2=O)N)S(=O)(=O)O)S(=O)(=O)O.[Na+]
Old Version Substance Information