1-(1,4-dithiepan-6-yl)-N-(4-pyrazol-1-ylphenyl)piperidin-1-ium-4-carboxamide

Systemtic Name: 1-(1,4-dithiepan-6-yl)-N-(4-pyrazol-1-ylphenyl)piperidin-1-ium-4-carboxamide Openeye Name: 1-(1,4-dithiepan-6-yl)-N-(4-pyrazol-1-ylphenyl)piperidin-1-ium-4-carboxamide CAS Name: 1-(1,4-dithiepan-6-yl)-N-[4-(1-pyrazolyl)phenyl]-4-piperidin-1-iumcarboxamide IUPAC Name: 1-(1,4-dithiepan-6-yl)-N-(4-pyrazol-1-ylphenyl)piperidin-1-ium-4-carboxamide Traditional Name: 1-(1,4-dithiepan-6-yl)-N-(4-pyrazol-1-ylphenyl)piperidin-1-ium-4-carboxamide Formula: C20H27N4OS2+ MolecularWeight: 403.58458

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1C(=O)NC2=CC=C(C=C2)N3C=CC=N3)C4CSCCSC4

Isomeric SMILES

C1C[NH+](CCC1C(=O)NC2=CC=C(C=C2)N3C=CC=N3)C4CSCCSC4

InChI

InChI=1S/C20H26N4OS2/c25-20(22-17-2-4-18(5-3-17)24-9-1-8-21-24)16-6-10-23(11-7-16)19-14-26-12-13-27-15-19/h1-5,8-9,16,19H,6-7,10-15H2,(H,22,25)/p+1