(3S)-1-[[4-(4-oxidanylbut-1-ynyl)phenyl]methyl]-N-(3-pyrazol-1-ylphenyl)piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-[[4-(4-oxidanylbut-1-ynyl)phenyl]methyl]-N-(3-pyrazol-1-ylphenyl)piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(3-pyrazol-1-ylphenyl)piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[3-(1-pyrazolyl)phenyl]-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(3-pyrazol-1-ylphenyl)piperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-[4-(4-hydroxybut-1-ynyl)benzyl]-N-(3-pyrazol-1-ylphenyl)piperidin-1-ium-3-carboxamide Formula: C26H29N4O2+ MolecularWeight: 429.53406

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC=C(C=C2)C#CCCO)C(=O)NC3=CC=CC(=C3)N4C=CC=N4

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=CC=C(C=C2)C#CCCO)C(=O)NC3=CC=CC(=C3)N4C=CC=N4

InChI

InChI=1S/C26H28N4O2/c31-17-2-1-6-21-10-12-22(13-11-21)19-29-15-4-7-23(20-29)26(32)28-24-8-3-9-25(18-24)30-16-5-14-27-30/h3,5,8-14,16,18,23,31H,2,4,7,15,17,19-20H2,(H,28,32)/p+1/t23-/m0/s1