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

Systemtic Name: 18-[[6-(4-propan-2-ylpiperazin-1-yl)pyridin-3-yl]carbonylamino]octadecyl 4-methylbenzenesulfonate Openeye Name: 18-[[6-(4-isopropylpiperazin-1-yl)pyridine-3-carbonyl]amino]octadecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 18-[[oxo-[6-(4-propan-2-yl-1-piperazinyl)-3-pyridinyl]methyl]amino]octadecyl ester IUPAC Name: 18-[[6-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carbonyl]amino]octadecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 18-[[6-(4-isopropylpiperazino)nicotinoyl]amino]octadecyl ester Formula: C38H62N4O4S MolecularWeight: 670.98828

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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)C(C)C

Isomeric SMILES

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

InChI

InChI=1S/C38H62N4O4S/c1-33(2)41-27-29-42(30-28-41)37-25-22-35(32-40-37)38(43)39-26-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-31-46-47(44,45)36-23-20-34(3)21-24-36/h20-25,32-33H,4-19,26-31H2,1-3H3,(H,39,43)