(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-N-phenyl-piperidin-1-ium-3-amine

Systemtic Name: (3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-N-phenyl-piperidin-1-ium-3-amine Openeye Name: (3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-N-phenyl-piperidin-1-ium-3-amine CAS Name: (3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-N-phenyl-3-piperidin-1-iumamine IUPAC Name: (3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-N-phenylpiperidin-1-ium-3-amine Traditional Name: [(3S)-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)benzyl]piperidin-1-ium-3-yl]-phenyl-amine Formula: C22H28N5O+ MolecularWeight: 378.49062

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCCC(C2)NC3=CC=CC=C3)CN4C=NC=N4

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCC[C@@H](C2)NC3=CC=CC=C3)CN4C=NC=N4

InChI

InChI=1S/C22H27N5O/c1-28-22-10-9-18(12-19(22)14-27-17-23-16-24-27)13-26-11-5-8-21(15-26)25-20-6-3-2-4-7-20/h2-4,6-7,9-10,12,16-17,21,25H,5,8,11,13-15H2,1H3/p+1/t21-/m0/s1