[4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] benzenesulfonate

Systemtic Name: [4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] benzenesulfonate Openeye Name: [4-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] benzenesulfonate CAS Name: benzenesulfonic acid [4-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-piperidin-1-iumyl]amino]-oxomethyl]amino]phenyl] ester IUPAC Name: [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] benzenesulfonate Traditional Name: benzenesulfonic acid [4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(3S)-1-methyl-1-veratryl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] ester Formula: C37H43N4O8S+ MolecularWeight: 703.82432

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCC(C1)N(C(CC2=CC=C(C=C2)O)C(=O)N)C(=O)NC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC=C4)CC5=CC(=C(C=C5)OC)OC

Isomeric SMILES

C[N+]1(CCC[C@@H](C1)N([C@@H](CC2=CC=C(C=C2)O)C(=O)N)C(=O)NC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC=C4)CC5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C37H42N4O8S/c1-41(24-27-13-20-34(47-2)35(23-27)48-3)21-7-8-29(25-41)40(33(36(38)43)22-26-11-16-30(42)17-12-26)37(44)39-28-14-18-31(19-15-28)49-50(45,46)32-9-5-4-6-10-32/h4-6,9-20,23,29,33H,7-8,21-22,24-25H2,1-3H3,(H3-,38,39,42,43,44)/p+1/t29-,33-,41?/m0/s1