[3-[(4-aminophenyl)-(4-azaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-carboxy-phenyl]methanesulfonate

Systemtic Name: [3-[(4-aminophenyl)-(4-azaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-carboxy-phenyl]methanesulfonate Openeye Name: [3-[(4-aminophenyl)-(4-azaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-carboxy-phenyl]methanesulfonate CAS Name: [3-[(4-aminophenyl)-(4-iminio-1-cyclohexa-2,5-dienylidene)methyl]-5-carboxyphenyl]methanesulfonate IUPAC Name: [3-[(4-aminophenyl)-(4-azaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-carboxyphenyl]methanesulfonate Traditional Name: [3-[(4-aminophenyl)-(4-iminiocyclohexa-2,5-dien-1-ylidene)methyl]-5-carboxy-phenyl]methanesulfonate Formula: C21H18N2O5S MolecularWeight: 410.44302

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=[NH2+])C=CC1=C(C2=CC=C(C=C2)N)C3=CC(=CC(=C3)CS(=O)(=O)[O-])C(=O)O

Isomeric SMILES

C1=CC(=[NH2+])C=CC1=C(C2=CC=C(C=C2)N)C3=CC(=CC(=C3)CS(=O)(=O)[O-])C(=O)O

InChI

InChI=1S/C21H18N2O5S/c22-18-5-1-14(2-6-18)20(15-3-7-19(23)8-4-15)16-9-13(12-29(26,27)28)10-17(11-16)21(24)25/h1-11,22H,12,23H2,(H,24,25)(H,26,27,28)