1-[[3-(3-chlorophenyl)-1-methyl-pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium

Systemtic Name: 1-[[3-(3-chlorophenyl)-1-methyl-pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium Openeye Name: 1-[[3-(3-chlorophenyl)-1-methyl-pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium CAS Name: 1-[[3-(3-chlorophenyl)-1-methyl-4-pyrazolyl]methyl]-4-(2-pyrimidinyl)-1,4-diazepan-1-ium IUPAC Name: 1-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium Traditional Name: 1-[[3-(3-chlorophenyl)-1-methyl-pyrazol-4-yl]methyl]-4-(2-pyrimidyl)-1,4-diazepan-1-ium Formula: C20H24ClN6+ MolecularWeight: 383.89776

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C(=N1)C2=CC(=CC=C2)Cl)C[NH+]3CCCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CN1C=C(C(=N1)C2=CC(=CC=C2)Cl)C[NH+]3CCCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C20H23ClN6/c1-25-14-17(19(24-25)16-5-2-6-18(21)13-16)15-26-9-4-10-27(12-11-26)20-22-7-3-8-23-20/h2-3,5-8,13-14H,4,9-12,15H2,1H3/p+1