methyl (2S)-2-cyano-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propylamino]quinoxalin-2-yl]ethanoate

Systemtic Name: methyl (2S)-2-cyano-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propylamino]quinoxalin-2-yl]ethanoate Openeye Name: methyl (2S)-2-cyano-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propylamino]quinoxalin-2-yl]acetate CAS Name: (2S)-2-cyano-2-[3-[3-(4-methyl-1-piperidin-1-iumyl)propylamino]-2-quinoxalinyl]acetic acid methyl ester IUPAC Name: methyl (2S)-2-cyano-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propylamino]quinoxalin-2-yl]acetate Traditional Name: (2S)-2-cyano-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propylamino]quinoxalin-2-yl]acetic acid methyl ester Formula: C21H28N5O2+ MolecularWeight: 382.47932

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[NH+](CC1)CCCNC2=NC3=CC=CC=C3N=C2C(C#N)C(=O)OC

Isomeric SMILES

CC1CC[NH+](CC1)CCCNC2=NC3=CC=CC=C3N=C2[C@@H](C#N)C(=O)OC

InChI

InChI=1S/C21H27N5O2/c1-15-8-12-26(13-9-15)11-5-10-23-20-19(16(14-22)21(27)28-2)24-17-6-3-4-7-18(17)25-20/h3-4,6-7,15-16H,5,8-13H2,1-2H3,(H,23,25)/p+1/t16-/m1/s1