sodium 4-[[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[(4-sulfonatophenyl)methyl]amino]phenyl]methyl]phenyl]-ethyl-amino]methyl]benzenesulfonate

Systemtic Name: sodium 4-[[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[(4-sulfonatophenyl)methyl]amino]phenyl]methyl]phenyl]-ethyl-amino]methyl]benzenesulfonate Openeye Name: sodium 4-[[4-[(4-dimethyliminiocyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[(4-sulfonatophenyl)methyl]amino]phenyl]methyl]-N-ethyl-anilino]methyl]benzenesulfonate CAS Name: sodium 4-[[4-[(4-dimethyliminio-1-cyclohexa-2,5-dienylidene)-[4-[ethyl-[(4-sulfonatophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate IUPAC Name: sodium 4-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[(4-sulfonatophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate Traditional Name: sodium 4-[[4-[(4-dimethyliminiocyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-(4-sulfonatobenzyl)amino]phenyl]methyl]-N-ethyl-anilino]methyl]besylate Formula: C39H40N3NaO6S2 MolecularWeight: 733.87117

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=CC=C(C=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCN(CC1=CC=C(C=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-7-23-37(24-8-29)49(43,44)45)35-19-13-32(14-20-35)39(31-11-17-34(18-12-31)40(3)4)33-15-21-36(22-16-33)42(6-2)28-30-9-25-38(26-10-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1/p-1