1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-piperidin-1-ium-1-yl-ethanone

Systemtic Name: 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-piperidin-1-ium-1-yl-ethanone Openeye Name: 1-[(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]-1-piperidyl]-2-piperidin-1-ium-1-yl-ethanone CAS Name: 1-[(3S)-3-[4-(2-methylphenyl)-1-piperazin-1-iumyl]-1-piperidinyl]-2-(1-piperidin-1-iumyl)ethanone IUPAC Name: 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-piperidin-1-ium-1-ylethanone Traditional Name: 1-[(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]piperidino]-2-piperidin-1-ium-1-yl-ethanone Formula: C23H38N4O+2 MolecularWeight: 386.57402

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CC[NH+](CC2)C3CCCN(C3)C(=O)C[NH+]4CCCCC4

Isomeric SMILES

CC1=CC=CC=C1N2CC[NH+](CC2)[C@H]3CCCN(C3)C(=O)C[NH+]4CCCCC4

InChI

InChI=1S/C23H36N4O/c1-20-8-3-4-10-22(20)26-16-14-25(15-17-26)21-9-7-13-27(18-21)23(28)19-24-11-5-2-6-12-24/h3-4,8,10,21H,2,5-7,9,11-19H2,1H3/p+2/t21-/m0/s1