17-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridin-3-yl]carbonylamino]heptadecyl 4-methylbenzenesulfonate

Systemtic Name: 17-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridin-3-yl]carbonylamino]heptadecyl 4-methylbenzenesulfonate Openeye Name: 17-[[6-(4-isobutylpiperazin-1-yl)pyridine-3-carbonyl]amino]heptadecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 17-[[[6-[4-(2-methylpropyl)-1-piperazinyl]-3-pyridinyl]-oxomethyl]amino]heptadecyl ester IUPAC Name: 17-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridine-3-carbonyl]amino]heptadecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 17-[[6-(4-isobutylpiperazino)nicotinoyl]amino]heptadecyl ester Formula: C38H62N4O4S MolecularWeight: 670.98828

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C38H62N4O4S/c1-33(2)32-41-26-28-42(29-27-41)37-24-21-35(31-40-37)38(43)39-25-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-30-46-47(44,45)36-22-19-34(3)20-23-36/h19-24,31,33H,4-18,25-30,32H2,1-3H3,(H,39,43)