1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-(p-tolylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[[1-(2-methoxyphenyl)-4-pyrazolyl]methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-(4-methylbenzyl)-1,4-diazepan-1-ium-5-one Formula: C24H29N4O2+ MolecularWeight: 405.51266

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2CC[NH+](CCC2=O)CC3=CN(N=C3)C4=CC=CC=C4OC

Isomeric SMILES

CC1=CC=C(C=C1)CN2CC[NH+](CCC2=O)CC3=CN(N=C3)C4=CC=CC=C4OC

InChI

InChI=1S/C24H28N4O2/c1-19-7-9-20(10-8-19)17-27-14-13-26(12-11-24(27)29)16-21-15-25-28(18-21)22-5-3-4-6-23(22)30-2/h3-10,15,18H,11-14,16-17H2,1-2H3/p+1