[3-(1-methylpiperidin-4-yl)-1-phenethyl-1-(phenylmethyl)indol-1-ium-5-yl] benzenesulfonate

Systemtic Name: [3-(1-methylpiperidin-4-yl)-1-phenethyl-1-(phenylmethyl)indol-1-ium-5-yl] benzenesulfonate Openeye Name: [1-benzyl-3-(1-methyl-4-piperidyl)-1-phenethyl-indol-1-ium-5-yl] benzenesulfonate CAS Name: benzenesulfonic acid [3-(1-methyl-4-piperidinyl)-1-phenethyl-1-(phenylmethyl)-5-indol-1-iumyl] ester IUPAC Name: [1-benzyl-3-(1-methylpiperidin-4-yl)-1-phenethylindol-1-ium-5-yl] benzenesulfonate Traditional Name: benzenesulfonic acid [1-benzyl-3-(1-methyl-4-piperidyl)-1-phenethyl-indol-1-ium-5-yl] ester Formula: C35H37N2O3S+ MolecularWeight: 565.74488

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC(CC1)C2=C[N+](C3=C2C=C(C=C3)OS(=O)(=O)C4=CC=CC=C4)(CCC5=CC=CC=C5)CC6=CC=CC=C6

Isomeric SMILES

CN1CCC(CC1)C2=C[N+](C3=C2C=C(C=C3)OS(=O)(=O)C4=CC=CC=C4)(CCC5=CC=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C35H37N2O3S/c1-36-22-19-30(20-23-36)34-27-37(26-29-13-7-3-8-14-29,24-21-28-11-5-2-6-12-28)35-18-17-31(25-33(34)35)40-41(38,39)32-15-9-4-10-16-32/h2-18,25,27,30H,19-24,26H2,1H3/q+1