14-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridin-3-yl]carbonylamino]tetradecyl 4-methylbenzenesulfonate

Systemtic Name: 14-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridin-3-yl]carbonylamino]tetradecyl 4-methylbenzenesulfonate Openeye Name: 14-[[6-(4-isobutylpiperazin-1-yl)pyridine-3-carbonyl]amino]tetradecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 14-[[[6-[4-(2-methylpropyl)-1-piperazinyl]-3-pyridinyl]-oxomethyl]amino]tetradecyl ester IUPAC Name: 14-[[6-[4-(2-methylpropyl)piperazin-1-yl]pyridine-3-carbonyl]amino]tetradecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 14-[[6-(4-isobutylpiperazino)nicotinoyl]amino]tetradecyl ester Formula: C35H56N4O4S MolecularWeight: 628.90854

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C35H56N4O4S/c1-30(2)29-38-23-25-39(26-24-38)34-21-18-32(28-37-34)35(40)36-22-14-12-10-8-6-4-5-7-9-11-13-15-27-43-44(41,42)33-19-16-31(3)17-20-33/h16-21,28,30H,4-15,22-27,29H2,1-3H3,(H,36,40)