[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone

Systemtic Name: [(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone Openeye Name: [(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]-1-piperidyl]-(3-pyrazol-1-ylphenyl)methanone CAS Name: [(3S)-3-[4-(2-methylphenyl)-1-piperazin-1-iumyl]-1-piperidinyl]-[3-(1-pyrazolyl)phenyl]methanone IUPAC Name: [(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone Traditional Name: [(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]piperidino]-(3-pyrazol-1-ylphenyl)methanone Formula: C26H32N5O+ MolecularWeight: 430.56518

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CC[NH+](CC2)C3CCCN(C3)C(=O)C4=CC(=CC=C4)N5C=CC=N5

Isomeric SMILES

CC1=CC=CC=C1N2CC[NH+](CC2)[C@H]3CCCN(C3)C(=O)C4=CC(=CC=C4)N5C=CC=N5

InChI

InChI=1S/C26H31N5O/c1-21-7-2-3-11-25(21)29-17-15-28(16-18-29)24-10-5-13-30(20-24)26(32)22-8-4-9-23(19-22)31-14-6-12-27-31/h2-4,6-9,11-12,14,19,24H,5,10,13,15-18,20H2,1H3/p+1/t24-/m0/s1