(3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-1-ium-3-amine

Systemtic Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-1-ium-3-amine Openeye Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-1-ium-3-amine CAS Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[[4-(1-pyrazolyl)phenyl]methyl]-3-piperidin-1-iumamine IUPAC Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-1-ium-3-amine Traditional Name: 1,3-benzodioxol-5-yl-[(3S)-1-(4-pyrazol-1-ylbenzyl)piperidin-1-ium-3-yl]amine Formula: C22H25N4O2+ MolecularWeight: 377.4595

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC=C(C=C2)N3C=CC=N3)NC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=CC=C(C=C2)N3C=CC=N3)NC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H24N4O2/c1-3-19(24-18-6-9-21-22(13-18)28-16-27-21)15-25(11-1)14-17-4-7-20(8-5-17)26-12-2-10-23-26/h2,4-10,12-13,19,24H,1,3,11,14-16H2/p+1/t19-/m0/s1