1-(azepan-1-yl)-2-[4-(2-pyridin-3-ylquinolin-4-yl)carbonylpiperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-(2-pyridin-3-ylquinolin-4-yl)carbonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-[2-(3-pyridyl)quinoline-4-carbonyl]piperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-[oxo-[2-(3-pyridinyl)-4-quinolinyl]methyl]-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(2-pyridin-3-ylquinoline-4-carbonyl)piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-[2-(3-pyridyl)quinoline-4-carbonyl]piperazin-1-ium-1-yl]ethanone Formula: C27H32N5O2+ MolecularWeight: 458.57528

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC(=NC4=CC=CC=C43)C5=CN=CC=C5

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=CC(=NC4=CC=CC=C43)C5=CN=CC=C5

InChI

InChI=1S/C27H31N5O2/c33-26(31-12-5-1-2-6-13-31)20-30-14-16-32(17-15-30)27(34)23-18-25(21-8-7-11-28-19-21)29-24-10-4-3-9-22(23)24/h3-4,7-11,18-19H,1-2,5-6,12-17,20H2/p+1