1-(azepan-1-yl)-2-[4-[1-(phenylmethyl)pyrazol-4-yl]carbonylpiperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-[1-(phenylmethyl)pyrazol-4-yl]carbonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-[oxo-[1-(phenylmethyl)-4-pyrazolyl]methyl]-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]ethanone Formula: C23H32N5O2+ MolecularWeight: 410.53248

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CN(N=C3)CC4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CN(N=C3)CC4=CC=CC=C4

InChI

InChI=1S/C23H31N5O2/c29-22(26-10-6-1-2-7-11-26)19-25-12-14-27(15-13-25)23(30)21-16-24-28(18-21)17-20-8-4-3-5-9-20/h3-5,8-9,16,18H,1-2,6-7,10-15,17,19H2/p+1