1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-[2-(1-piperidin-1-iumyl)ethyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Formula: C22H32ClN5O+2 MolecularWeight: 417.97538

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CCN2CC[NH+](CCC2=O)CC3=C(NN=C3)C4=CC=C(C=C4)Cl

Isomeric SMILES

C1CC[NH+](CC1)CCN2CC[NH+](CCC2=O)CC3=C(NN=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H30ClN5O/c23-20-6-4-18(5-7-20)22-19(16-24-25-22)17-27-11-8-21(29)28(15-13-27)14-12-26-9-2-1-3-10-26/h4-7,16H,1-3,8-15,17H2,(H,24,25)/p+2