2-[4-(1-chloranylisoquinolin-3-yl)piperazin-1-ium-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

Systemtic Name: 2-[4-(1-chloranylisoquinolin-3-yl)piperazin-1-ium-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone Openeye Name: 2-[4-(1-chloro-3-isoquinolyl)piperazin-1-ium-1-yl]-1-[(2S)-2-methyl-1-piperidyl]ethanone CAS Name: 2-[4-(1-chloro-3-isoquinolinyl)-1-piperazin-1-iumyl]-1-[(2S)-2-methyl-1-piperidinyl]ethanone IUPAC Name: 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-ium-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone Traditional Name: 2-[4-(1-chloro-3-isoquinolyl)piperazin-1-ium-1-yl]-1-[(2S)-2-methylpiperidino]ethanone Formula: C21H28ClN4O+ MolecularWeight: 387.92622

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCN1C(=O)C[NH+]2CCN(CC2)C3=CC4=CC=CC=C4C(=N3)Cl

Isomeric SMILES

C[C@H]1CCCCN1C(=O)C[NH+]2CCN(CC2)C3=CC4=CC=CC=C4C(=N3)Cl

InChI

InChI=1S/C21H27ClN4O/c1-16-6-4-5-9-26(16)20(27)15-24-10-12-25(13-11-24)19-14-17-7-2-3-8-18(17)21(22)23-19/h2-3,7-8,14,16H,4-6,9-13,15H2,1H3/p+1/t16-/m0/s1