17-[(6-piperazin-1-ylpyridin-3-yl)carbonylamino]heptadecyl 4-methylbenzenesulfonate

Systemtic Name: 17-[(6-piperazin-1-ylpyridin-3-yl)carbonylamino]heptadecyl 4-methylbenzenesulfonate Openeye Name: 17-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]heptadecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 17-[[oxo-[6-(1-piperazinyl)-3-pyridinyl]methyl]amino]heptadecyl ester IUPAC Name: 17-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]heptadecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 17-[(6-piperazinonicotinoyl)amino]heptadecyl ester Formula: C34H54N4O4S MolecularWeight: 614.88196

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCCCCCCCCCCCCNC(=O)C2=CN=C(C=C2)N3CCNCC3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCCCCCCCCCCCCNC(=O)C2=CN=C(C=C2)N3CCNCC3

InChI

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