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

Systemtic Name: 16-[[6-(4-propan-2-ylpiperazin-1-yl)pyridin-3-yl]carbonylamino]hexadecyl 4-methylbenzenesulfonate Openeye Name: 16-[[6-(4-isopropylpiperazin-1-yl)pyridine-3-carbonyl]amino]hexadecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 16-[[oxo-[6-(4-propan-2-yl-1-piperazinyl)-3-pyridinyl]methyl]amino]hexadecyl ester IUPAC Name: 16-[[6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carbonyl]amino]hexadecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 16-[[6-(4-isopropylpiperazino)nicotinoyl]amino]hexadecyl ester Formula: C36H58N4O4S MolecularWeight: 642.93512

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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(C)C

Isomeric SMILES

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

InChI

InChI=1S/C36H58N4O4S/c1-31(2)39-25-27-40(28-26-39)35-23-20-33(30-38-35)36(41)37-24-16-14-12-10-8-6-4-5-7-9-11-13-15-17-29-44-45(42,43)34-21-18-32(3)19-22-34/h18-23,30-31H,4-17,24-29H2,1-3H3,(H,37,41)