18-[(6-piperazin-1-ylpyridin-3-yl)carbonylamino]octadecyl 4-methylbenzenesulfonate

Systemtic Name: 18-[(6-piperazin-1-ylpyridin-3-yl)carbonylamino]octadecyl 4-methylbenzenesulfonate Openeye Name: 18-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]octadecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 18-[[oxo-[6-(1-piperazinyl)-3-pyridinyl]methyl]amino]octadecyl ester IUPAC Name: 18-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]octadecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 18-[(6-piperazinonicotinoyl)amino]octadecyl ester Formula: C35H56N4O4S MolecularWeight: 628.90854

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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)N3CCNCC3

Isomeric SMILES

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

InChI

InChI=1S/C35H56N4O4S/c1-31-18-21-33(22-19-31)44(41,42)43-29-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24-37-35(40)32-20-23-34(38-30-32)39-27-25-36-26-28-39/h18-23,30,36H,2-17,24-29H2,1H3,(H,37,40)