2-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]quinoline-4-carboxamide

Systemtic Name: 2-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]quinoline-4-carboxamide Openeye Name: 2-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]quinoline-4-carboxamide CAS Name: 2-[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]-4-quinolinecarboxamide IUPAC Name: 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]quinoline-4-carboxamide Traditional Name: 2-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]cinchoninamide Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C3=NC4=CC=CC=C4C(=C3)C(=O)N

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C3=NC4=CC=CC=C4C(=C3)C(=O)N

InChI

InChI=1S/C22H29N5O2/c23-22(29)18-15-20(24-19-8-4-3-7-17(18)19)26-13-11-25(12-14-26)16-21(28)27-9-5-1-2-6-10-27/h3-4,7-8,15H,1-2,5-6,9-14,16H2,(H2,23,29)/p+1