3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-4-ium-1-yl]methyl]chromen-4-one

Systemtic Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-4-ium-1-yl]methyl]chromen-4-one Openeye Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-isopentyl-piperazin-4-ium-1-yl]methyl]chromen-4-one CAS Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)-1-piperazin-4-iumyl]methyl]-1-benzopyran-4-one IUPAC Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-4-ium-1-yl]methyl]chromen-4-one Traditional Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-isoamyl-piperazin-4-ium-1-yl]methyl]chromone Formula: C21H31N2O3+ MolecularWeight: 359.48244

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC[NH+]1CCN(CC1CCO)CC2=COC3=CC=CC=C3C2=O

Isomeric SMILES

CC(C)CC[NH+]1CCN(C[C@@H]1CCO)CC2=COC3=CC=CC=C3C2=O

InChI

InChI=1S/C21H30N2O3/c1-16(2)7-9-23-11-10-22(14-18(23)8-12-24)13-17-15-26-20-6-4-3-5-19(20)21(17)25/h3-6,15-16,18,24H,7-14H2,1-2H3/p+1/t18-/m0/s1