4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-(2-phenoxyethyl)-1-[(1-phenyl-4-pyrazolyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Formula: C23H27N4O2+ MolecularWeight: 391.48608

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1=O)CCOC2=CC=CC=C2)CC3=CN(N=C3)C4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1=O)CCOC2=CC=CC=C2)CC3=CN(N=C3)C4=CC=CC=C4

InChI

InChI=1S/C23H26N4O2/c28-23-11-12-25(13-14-26(23)15-16-29-22-9-5-2-6-10-22)18-20-17-24-27(19-20)21-7-3-1-4-8-21/h1-10,17,19H,11-16,18H2/p+1