14-[(6-piperazin-1-ylpyridin-3-yl)carbonylamino]tetradecyl 4-methylbenzenesulfonate

Systemtic Name: 14-[(6-piperazin-1-ylpyridin-3-yl)carbonylamino]tetradecyl 4-methylbenzenesulfonate Openeye Name: 14-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]tetradecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 14-[[oxo-[6-(1-piperazinyl)-3-pyridinyl]methyl]amino]tetradecyl ester IUPAC Name: 14-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]tetradecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 14-[(6-piperazinonicotinoyl)amino]tetradecyl ester Formula: C31H48N4O4S MolecularWeight: 572.80222

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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)N3CCNCC3

Isomeric SMILES

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

InChI

InChI=1S/C31H48N4O4S/c1-27-14-17-29(18-15-27)40(37,38)39-25-13-11-9-7-5-3-2-4-6-8-10-12-20-33-31(36)28-16-19-30(34-26-28)35-23-21-32-22-24-35/h14-19,26,32H,2-13,20-25H2,1H3,(H,33,36)