N-(2-methylpropyl)-1-[(3S)-1-(quinolin-4-ylmethyl)piperidin-1-ium-3-yl]-1,2,3-triazole-4-carboxamide

Systemtic Name: N-(2-methylpropyl)-1-[(3S)-1-(quinolin-4-ylmethyl)piperidin-1-ium-3-yl]-1,2,3-triazole-4-carboxamide Openeye Name: N-isobutyl-1-[(3S)-1-(4-quinolylmethyl)piperidin-1-ium-3-yl]triazole-4-carboxamide CAS Name: N-(2-methylpropyl)-1-[(3S)-1-(4-quinolinylmethyl)-3-piperidin-1-iumyl]-4-triazolecarboxamide IUPAC Name: N-(2-methylpropyl)-1-[(3S)-1-(quinolin-4-ylmethyl)piperidin-1-ium-3-yl]triazole-4-carboxamide Traditional Name: N-isobutyl-1-[(3S)-1-(4-quinolylmethyl)piperidin-1-ium-3-yl]triazole-4-carboxamide Formula: C22H29N6O+ MolecularWeight: 393.50526

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC(=O)C1=CN(N=N1)C2CCC[NH+](C2)CC3=CC=NC4=CC=CC=C34

Isomeric SMILES

CC(C)CNC(=O)C1=CN(N=N1)[C@H]2CCC[NH+](C2)CC3=CC=NC4=CC=CC=C34

InChI

InChI=1S/C22H28N6O/c1-16(2)12-24-22(29)21-15-28(26-25-21)18-6-5-11-27(14-18)13-17-9-10-23-20-8-4-3-7-19(17)20/h3-4,7-10,15-16,18H,5-6,11-14H2,1-2H3,(H,24,29)/p+1/t18-/m0/s1