4-[(3-chlorophenyl)methyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(3-chlorophenyl)methyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[(3-chlorophenyl)methyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[(3-chlorophenyl)methyl]-1-[(1,3-dimethyl-4-pyrazolyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(3-chlorophenyl)methyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(3-chlorobenzyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Formula: C18H24ClN4O+ MolecularWeight: 347.86236

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C=C1C[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)Cl)C

Isomeric SMILES

CC1=NN(C=C1C[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)Cl)C

InChI

InChI=1S/C18H23ClN4O/c1-14-16(12-21(2)20-14)13-22-7-6-18(24)23(9-8-22)11-15-4-3-5-17(19)10-15/h3-5,10,12H,6-9,11,13H2,1-2H3/p+1