calcium 1-azanyl-4-[(5-chloranyl-4-methyl-2-sulfonato-phenyl)diazenyl]naphthalene-2-sulfonate

Systemtic Name: calcium 1-azanyl-4-[(5-chloranyl-4-methyl-2-sulfonato-phenyl)diazenyl]naphthalene-2-sulfonate Openeye Name: calcium 1-amino-4-(5-chloro-4-methyl-2-sulfonato-phenyl)azo-naphthalene-2-sulfonate CAS Name: calcium 1-amino-4-(5-chloro-4-methyl-2-sulfonatophenyl)azo-2-naphthalenesulfonate IUPAC Name: calcium 1-amino-4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate Traditional Name: calcium 1-amino-4-(5-chloro-4-methyl-2-sulfonato-phenyl)azo-naphthalene-2-sulfonate Formula: C17H12CaClN3O6S2 MolecularWeight: 493.95468

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Cl)N=NC2=CC(=C(C3=CC=CC=C32)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CC1=CC(=C(C=C1Cl)N=NC2=CC(=C(C3=CC=CC=C32)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/C17H14ClN3O6S2.Ca/c1-9-6-15(28(22,23)24)14(7-12(9)18)21-20-13-8-16(29(25,26)27)17(19)11-5-3-2-4-10(11)13;/h2-8H,19H2,1H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2