15-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridin-3-yl]carbonylamino]pentadecyl 4-methylbenzenesulfonate

Systemtic Name: 15-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridin-3-yl]carbonylamino]pentadecyl 4-methylbenzenesulfonate Openeye Name: 15-[[6-(4-isobutylpiperazin-1-yl)pyridine-3-carbonyl]amino]pentadecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 15-[[[6-[4-(2-methylpropyl)-1-piperazinyl]-3-pyridinyl]-oxomethyl]amino]pentadecyl ester IUPAC Name: 15-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridine-3-carbonyl]amino]pentadecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 15-[[6-(4-isobutylpiperazino)nicotinoyl]amino]pentadecyl ester Formula: C36H58N4O4S MolecularWeight: 642.93512

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCCCCCCCCCCNC(=O)C2=CN=C(C=C2)N3CCN(CC3)CC(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCCCCCCCCCCNC(=O)C2=CN=C(C=C2)N3CCN(CC3)CC(C)C

InChI

InChI=1S/C36H58N4O4S/c1-31(2)30-39-24-26-40(27-25-39)35-22-19-33(29-38-35)36(41)37-23-15-13-11-9-7-5-4-6-8-10-12-14-16-28-44-45(42,43)34-20-17-32(3)18-21-34/h17-22,29,31H,4-16,23-28,30H2,1-3H3,(H,37,41)