N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-2H-benzotriazole-5-carboxamide

Systemtic Name: N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-2H-benzotriazole-5-carboxamide Openeye Name: N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-2H-benzotriazole-5-carboxamide CAS Name: N-[(2R)-2-(4-methoxyphenyl)-2-(1-piperidin-1-iumyl)ethyl]-2H-benzotriazole-5-carboxamide IUPAC Name: N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-2H-benzotriazole-5-carboxamide Traditional Name: N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-2H-benzotriazole-5-carboxamide Formula: C21H26N5O2+ MolecularWeight: 380.46344

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(CNC(=O)C2=CC3=NNN=C3C=C2)[NH+]4CCCCC4

Isomeric SMILES

COC1=CC=C(C=C1)[C@H](CNC(=O)C2=CC3=NNN=C3C=C2)[NH+]4CCCCC4

InChI

InChI=1S/C21H25N5O2/c1-28-17-8-5-15(6-9-17)20(26-11-3-2-4-12-26)14-22-21(27)16-7-10-18-19(13-16)24-25-23-18/h5-10,13,20H,2-4,11-12,14H2,1H3,(H,22,27)(H,23,24,25)/p+1/t20-/m0/s1