calcium 2-azanyl-5-[(4-azanylidene-3-methyl-5-sulfo-cyclohexa-2,5-dien-1-ylidene)-(4-azanyl-3-sulfonato-phenyl)methyl]benzenesulfonate

Systemtic Name: calcium 2-azanyl-5-[(4-azanylidene-3-methyl-5-sulfo-cyclohexa-2,5-dien-1-ylidene)-(4-azanyl-3-sulfonato-phenyl)methyl]benzenesulfonate Openeye Name: calcium 2-amino-5-[(4-amino-3-sulfonato-phenyl)-(4-imino-3-methyl-5-sulfo-cyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate CAS Name: calcium 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfo-1-cyclohexa-2,5-dienylidene)methyl]benzenesulfonate IUPAC Name: calcium 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate Traditional Name: calcium 2-amino-5-[(4-amino-3-sulfonato-phenyl)-(4-imino-3-methyl-5-sulfo-cyclohexa-2,5-dien-1-ylidene)methyl]besylate Formula: C20H17CaN3O9S3 MolecularWeight: 579.63668

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)[O-])C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=N)S(=O)(=O)O.[Ca+2]

Isomeric SMILES

CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)[O-])C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=N)S(=O)(=O)O.[Ca+2]

InChI

InChI=1S/C20H19N3O9S3.Ca/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+2/p-2