(3S)-1-(1,4-dithiepan-6-yl)-N-(3-pyrazol-1-ylphenyl)piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-(1,4-dithiepan-6-yl)-N-(3-pyrazol-1-ylphenyl)piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-(1,4-dithiepan-6-yl)-N-(3-pyrazol-1-ylphenyl)piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-(1,4-dithiepan-6-yl)-N-[3-(1-pyrazolyl)phenyl]-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-(1,4-dithiepan-6-yl)-N-(3-pyrazol-1-ylphenyl)piperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-(1,4-dithiepan-6-yl)-N-(3-pyrazol-1-ylphenyl)piperidin-1-ium-3-carboxamide Formula: C20H27N4OS2+ MolecularWeight: 403.58458

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)C2CSCCSC2)C(=O)NC3=CC=CC(=C3)N4C=CC=N4

Isomeric SMILES

C1C[C@@H](C[NH+](C1)C2CSCCSC2)C(=O)NC3=CC=CC(=C3)N4C=CC=N4

InChI

InChI=1S/C20H26N4OS2/c25-20(22-17-5-1-6-18(12-17)24-9-3-7-21-24)16-4-2-8-23(13-16)19-14-26-10-11-27-15-19/h1,3,5-7,9,12,16,19H,2,4,8,10-11,13-15H2,(H,22,25)/p+1/t16-/m0/s1