16-[[6-(4-methylpiperazin-1-yl)pyridin-3-yl]carbonylamino]hexadecyl 4-methylbenzenesulfonate

Systemtic Name: 16-[[6-(4-methylpiperazin-1-yl)pyridin-3-yl]carbonylamino]hexadecyl 4-methylbenzenesulfonate Openeye Name: 16-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]hexadecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 16-[[[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-oxomethyl]amino]hexadecyl ester IUPAC Name: 16-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]hexadecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 16-[[6-(4-methylpiperazino)nicotinoyl]amino]hexadecyl ester Formula: C34H54N4O4S MolecularWeight: 614.88196

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C34H54N4O4S/c1-30-17-20-32(21-18-30)43(40,41)42-28-16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-35-34(39)31-19-22-33(36-29-31)38-26-24-37(2)25-27-38/h17-22,29H,3-16,23-28H2,1-2H3,(H,35,39)