sodium 2-[4-(ethylamino)phenyl]-5-[[ethyl-[4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]phenyl]amino]methyl]benzenesulfonate

Systemtic Name: sodium 2-[4-(ethylamino)phenyl]-5-[[ethyl-[4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]phenyl]amino]methyl]benzenesulfonate Openeye Name: sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]benzenesulfonate CAS Name: sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-1-cyclohexa-2,5-dienylidene]methyl]anilino]methyl]benzenesulfonate IUPAC Name: sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]benzenesulfonate Traditional Name: sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]besylate Formula: C39H40N3NaO6S2 MolecularWeight: 733.87117

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1=CC=C(C=C1)C2=C(C=C(C=C2)CN(CC)C3=CC=C(C=C3)C=C4C=CC(=[N+](CC)CC5=CC(=CC=C5)S(=O)(=O)[O-])C=C4)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCNC1=CC=C(C=C1)C2=C(C=C(C=C2)CN(CC)C3=CC=C(C=C3)C=C4C=CC(=[N+](CC)CC5=CC(=CC=C5)S(=O)(=O)[O-])C=C4)S(=O)(=O)[O-].[Na+]

InChI

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