3-methyl-1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]but-2-en-1-one

Systemtic Name: 3-methyl-1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]but-2-en-1-one Openeye Name: 3-methyl-1-[(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]-1-piperidyl]but-2-en-1-one CAS Name: 3-methyl-1-[(3S)-3-[4-(2-methylphenyl)-1-piperazin-1-iumyl]-1-piperidinyl]-2-buten-1-one IUPAC Name: 3-methyl-1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]but-2-en-1-one Traditional Name: 3-methyl-1-[(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]piperidino]but-2-en-1-one Formula: C21H32N3O+ MolecularWeight: 342.49828

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31N3O/c1-17(2)15-21(25)24-10-6-8-19(16-24)22-11-13-23(14-12-22)20-9-5-4-7-18(20)3/h4-5,7,9,15,19H,6,8,10-14,16H2,1-3H3/p+1/t19-/m0/s1