2-[[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-4-ium-1-yl]methyl]-1H-quinolin-4-one

Systemtic Name: 2-[[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-4-ium-1-yl]methyl]-1H-quinolin-4-one Openeye Name: 2-[[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-4-ium-1-yl]methyl]-1H-quinolin-4-one CAS Name: 2-[[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazin-4-iumyl]methyl]-1H-quinolin-4-one IUPAC Name: 2-[[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-4-ium-1-yl]methyl]-1H-quinolin-4-one Traditional Name: 2-[[(3S)-3-(2-hydroxyethyl)-4-neopentyl-piperazin-4-ium-1-yl]methyl]-4-quinolone Formula: C21H32N3O2+ MolecularWeight: 358.49768

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C[NH+]1CCN(CC1CCO)CC2=CC(=O)C3=CC=CC=C3N2

Isomeric SMILES

CC(C)(C)C[NH+]1CCN(C[C@@H]1CCO)CC2=CC(=O)C3=CC=CC=C3N2

InChI

InChI=1S/C21H31N3O2/c1-21(2,3)15-24-10-9-23(14-17(24)8-11-25)13-16-12-20(26)18-6-4-5-7-19(18)22-16/h4-7,12,17,25H,8-11,13-15H2,1-3H3,(H,22,26)/p+1/t17-/m0/s1