4-[[(3S)-3-[(3,4-dimethylphenyl)amino]piperidin-1-ium-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one

Systemtic Name: 4-[[(3S)-3-[(3,4-dimethylphenyl)amino]piperidin-1-ium-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one Openeye Name: 4-[[(3S)-3-(3,4-dimethylanilino)piperidin-1-ium-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one CAS Name: 4-[[(3S)-3-(3,4-dimethylanilino)-1-piperidin-1-iumyl]methyl]-1,5-dimethyl-2-phenyl-3-pyrazolone IUPAC Name: 4-[[(3S)-3-(3,4-dimethylanilino)piperidin-1-ium-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one Traditional Name: 4-[[(3S)-3-(3,4-dimethylanilino)piperidin-1-ium-1-yl]methyl]-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one Formula: C25H33N4O+ MolecularWeight: 405.55572

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC2CCC[NH+](C2)CC3=C(N(N(C3=O)C4=CC=CC=C4)C)C)C

Isomeric SMILES

CC1=C(C=C(C=C1)N[C@H]2CCC[NH+](C2)CC3=C(N(N(C3=O)C4=CC=CC=C4)C)C)C

InChI

InChI=1S/C25H32N4O/c1-18-12-13-21(15-19(18)2)26-22-9-8-14-28(16-22)17-24-20(3)27(4)29(25(24)30)23-10-6-5-7-11-23/h5-7,10-13,15,22,26H,8-9,14,16-17H2,1-4H3/p+1/t22-/m0/s1