4-[(3-tert-butylphenyl)methoxymethyl]-4-[phenyl(piperidin-1-yl)methyl]-1H-1,2,4-triazol-4-ium-5-one

Systemtic Name: 4-[(3-tert-butylphenyl)methoxymethyl]-4-[phenyl(piperidin-1-yl)methyl]-1H-1,2,4-triazol-4-ium-5-one Openeye Name: 4-[(3-tert-butylphenyl)methoxymethyl]-4-[phenyl(1-piperidyl)methyl]-1H-1,2,4-triazol-4-ium-5-one CAS Name: 4-[(3-tert-butylphenyl)methoxymethyl]-4-[phenyl(1-piperidinyl)methyl]-1H-1,2,4-triazol-4-ium-5-one IUPAC Name: 4-[(3-tert-butylphenyl)methoxymethyl]-4-[phenyl(piperidin-1-yl)methyl]-1H-1,2,4-triazol-4-ium-5-one Traditional Name: 4-[(3-tert-butylbenzyl)oxymethyl]-4-[phenyl(piperidino)methyl]-1H-1,2,4-triazol-4-ium-5-one Formula: C26H35N4O2+ MolecularWeight: 435.5817

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=CC(=C1)COC[N+]2(C=NNC2=O)C(C3=CC=CC=C3)N4CCCCC4

Isomeric SMILES

CC(C)(C)C1=CC=CC(=C1)COC[N+]2(C=NNC2=O)C(C3=CC=CC=C3)N4CCCCC4

InChI

InChI=1S/C26H34N4O2/c1-26(2,3)23-14-10-11-21(17-23)18-32-20-30(19-27-28-25(30)31)24(22-12-6-4-7-13-22)29-15-8-5-9-16-29/h4,6-7,10-14,17,19,24H,5,8-9,15-16,18,20H2,1-3H3/p+1