1-[4-[[1-(2,5-dimethylphenyl)-3-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]ethanone

Systemtic Name: 1-[4-[[1-(2,5-dimethylphenyl)-3-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]ethanone Openeye Name: 1-[4-[[1-(2,5-dimethylphenyl)-3-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]ethanone CAS Name: 1-[4-[[1-(2,5-dimethylphenyl)-3-phenyl-4-pyrazolyl]methyl]-1,4-diazepan-4-ium-1-yl]ethanone IUPAC Name: 1-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]ethanone Traditional Name: 1-[4-[[1-(2,5-dimethylphenyl)-3-phenyl-pyrazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]ethanone Formula: C25H31N4O+ MolecularWeight: 403.53984

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)N2C=C(C(=N2)C3=CC=CC=C3)C[NH+]4CCCN(CC4)C(=O)C

Isomeric SMILES

CC1=CC(=C(C=C1)C)N2C=C(C(=N2)C3=CC=CC=C3)C[NH+]4CCCN(CC4)C(=O)C

InChI

InChI=1S/C25H30N4O/c1-19-10-11-20(2)24(16-19)29-18-23(25(26-29)22-8-5-4-6-9-22)17-27-12-7-13-28(15-14-27)21(3)30/h4-6,8-11,16,18H,7,12-15,17H2,1-3H3/p+1