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

Systemtic Name: 18-[[6-(4-butan-2-ylpiperazin-1-yl)pyridin-3-yl]carbonylamino]octadecyl 4-methylbenzenesulfonate Openeye Name: 18-[[6-(4-sec-butylpiperazin-1-yl)pyridine-3-carbonyl]amino]octadecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 18-[[[6-(4-butan-2-yl-1-piperazinyl)-3-pyridinyl]-oxomethyl]amino]octadecyl ester IUPAC Name: 18-[[6-(4-butan-2-ylpiperazin-1-yl)pyridine-3-carbonyl]amino]octadecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 18-[[6-(4-sec-butylpiperazino)nicotinoyl]amino]octadecyl ester Formula: C39H64N4O4S MolecularWeight: 685.01486

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N1CCN(CC1)C2=NC=C(C=C2)C(=O)NCCCCCCCCCCCCCCCCCCOS(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCC(C)N1CCN(CC1)C2=NC=C(C=C2)C(=O)NCCCCCCCCCCCCCCCCCCOS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C39H64N4O4S/c1-4-35(3)42-28-30-43(31-29-42)38-26-23-36(33-41-38)39(44)40-27-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-32-47-48(45,46)37-24-21-34(2)22-25-37/h21-26,33,35H,4-20,27-32H2,1-3H3,(H,40,44)