16-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridin-3-yl]carbonylamino]hexadecyl 4-methylbenzenesulfonate

Systemtic Name: 16-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridin-3-yl]carbonylamino]hexadecyl 4-methylbenzenesulfonate Openeye Name: 16-[[6-(4-isobutylpiperazin-1-yl)pyridine-3-carbonyl]amino]hexadecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 16-[[[6-[4-(2-methylpropyl)-1-piperazinyl]-3-pyridinyl]-oxomethyl]amino]hexadecyl ester IUPAC Name: 16-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridine-3-carbonyl]amino]hexadecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 16-[[6-(4-isobutylpiperazino)nicotinoyl]amino]hexadecyl ester Formula: C37H60N4O4S MolecularWeight: 656.9617

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C37H60N4O4S/c1-32(2)31-40-25-27-41(28-26-40)36-23-20-34(30-39-36)37(42)38-24-16-14-12-10-8-6-4-5-7-9-11-13-15-17-29-45-46(43,44)35-21-18-33(3)19-22-35/h18-23,30,32H,4-17,24-29,31H2,1-3H3,(H,38,42)