azepan-1-yl-[1-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone

Systemtic Name: azepan-1-yl-[1-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone Openeye Name: azepan-1-yl-[1-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone CAS Name: 1-azepanyl-[1-[[3-(4-chlorophenyl)-1-phenyl-4-pyrazolyl]methyl]-4-piperidin-1-iumyl]methanone IUPAC Name: azepan-1-yl-[1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone Traditional Name: azepan-1-yl-[1-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methyl]piperidin-1-ium-4-yl]methanone Formula: C28H34ClN4O+ MolecularWeight: 478.04876

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2CC[NH+](CC2)CC3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5

Isomeric SMILES

C1CCCN(CC1)C(=O)C2CC[NH+](CC2)CC3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C28H33ClN4O/c29-25-12-10-22(11-13-25)27-24(21-33(30-27)26-8-4-3-5-9-26)20-31-18-14-23(15-19-31)28(34)32-16-6-1-2-7-17-32/h3-5,8-13,21,23H,1-2,6-7,14-20H2/p+1