18-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridin-3-yl]carbonylamino]octadecyl 4-methylbenzenesulfonate

Systemtic Name: 18-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridin-3-yl]carbonylamino]octadecyl 4-methylbenzenesulfonate Openeye Name: 18-[[6-(4-isobutylpiperazin-1-yl)pyridine-3-carbonyl]amino]octadecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 18-[[[6-[4-(2-methylpropyl)-1-piperazinyl]-3-pyridinyl]-oxomethyl]amino]octadecyl ester IUPAC Name: 18-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridine-3-carbonyl]amino]octadecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 18-[[6-(4-isobutylpiperazino)nicotinoyl]amino]octadecyl ester Formula: C39H64N4O4S MolecularWeight: 685.01486

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C39H64N4O4S/c1-34(2)33-42-27-29-43(30-28-42)38-25-22-36(32-41-38)39(44)40-26-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-31-47-48(45,46)37-23-20-35(3)21-24-37/h20-25,32,34H,4-19,26-31,33H2,1-3H3,(H,40,44)