4-[[ethyl-(6-phenyl-5-sulfo-cyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid

Systemtic Name: 4-[[ethyl-(6-phenyl-5-sulfo-cyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid Openeye Name: 4-[[ethyl-(6-phenyl-5-sulfo-cyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid CAS Name: 4-[[ethyl-(6-phenyl-5-sulfo-1-cyclohexa-1,5-dienyl)amino]methyl]benzenesulfonic acid IUPAC Name: 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid Traditional Name: 4-[[ethyl-(6-phenyl-5-sulfo-cyclohexa-1,5-dien-1-yl)amino]methyl]besylic acid Formula: C21H23NO6S2 MolecularWeight: 449.54042

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=CC=C(C=C1)S(=O)(=O)O)C2=CCCC(=C2C3=CC=CC=C3)S(=O)(=O)O

Isomeric SMILES

CCN(CC1=CC=C(C=C1)S(=O)(=O)O)C2=CCCC(=C2C3=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C21H23NO6S2/c1-2-22(15-16-11-13-18(14-12-16)29(23,24)25)19-9-6-10-20(30(26,27)28)21(19)17-7-4-3-5-8-17/h3-5,7-9,11-14H,2,6,10,15H2,1H3,(H,23,24,25)(H,26,27,28)