N-propan-2-yl-1-[(3S)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,2,3-triazole-4-carboxamide

Systemtic Name: N-propan-2-yl-1-[(3S)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium-3-yl]-1,2,3-triazole-4-carboxamide Openeye Name: 1-[(3S)-1-[(2-allyloxyphenyl)methyl]piperidin-1-ium-3-yl]-N-isopropyl-triazole-4-carboxamide CAS Name: N-propan-2-yl-1-[(3S)-1-[(2-prop-2-enoxyphenyl)methyl]-3-piperidin-1-iumyl]-4-triazolecarboxamide IUPAC Name: N-propan-2-yl-1-[(3S)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium-3-yl]triazole-4-carboxamide Traditional Name: 1-[(3S)-1-(2-allyloxybenzyl)piperidin-1-ium-3-yl]-N-isopropyl-triazole-4-carboxamide Formula: C21H30N5O2+ MolecularWeight: 384.4952

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)C1=CN(N=N1)C2CCC[NH+](C2)CC3=CC=CC=C3OCC=C

Isomeric SMILES

CC(C)NC(=O)C1=CN(N=N1)[C@H]2CCC[NH+](C2)CC3=CC=CC=C3OCC=C

InChI

InChI=1S/C21H29N5O2/c1-4-12-28-20-10-6-5-8-17(20)13-25-11-7-9-18(14-25)26-15-19(23-24-26)21(27)22-16(2)3/h4-6,8,10,15-16,18H,1,7,9,11-14H2,2-3H3,(H,22,27)/p+1/t18-/m0/s1