4-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-4-ium-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one

Systemtic Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-4-ium-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one Openeye Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-isopentyl-piperazin-4-ium-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one CAS Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)-1-piperazin-4-iumyl]methyl]-1,5-dimethyl-2-phenyl-3-pyrazolone IUPAC Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-4-ium-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one Traditional Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-isoamyl-piperazin-4-ium-1-yl]methyl]-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one Formula: C23H37N4O2+ MolecularWeight: 401.56548

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN3CC[NH+](C(C3)CCO)CCC(C)C

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN3CC[NH+]([C@H](C3)CCO)CCC(C)C

InChI

InChI=1S/C23H36N4O2/c1-18(2)10-12-26-14-13-25(16-21(26)11-15-28)17-22-19(3)24(4)27(23(22)29)20-8-6-5-7-9-20/h5-9,18,21,28H,10-17H2,1-4H3/p+1/t21-/m0/s1