methyl (2S)-2-[[4-(4-methylquinolin-1-ium-2-yl)piperazin-1-yl]carbothioylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[4-(4-methylquinolin-1-ium-2-yl)piperazin-1-yl]carbothioylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[4-(4-methylquinolin-1-ium-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[4-(4-methyl-2-quinolin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-(4-methylquinolin-1-ium-2-yl)piperazine-1-carbothioyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[4-(4-methylquinolin-1-ium-2-yl)piperazine-1-carbothioyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C21H29N4O2S2+ MolecularWeight: 433.61056

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C2=CC=CC=C12)N3CCN(CC3)C(=S)NC(CCSC)C(=O)OC

Isomeric SMILES

CC1=CC(=[NH+]C2=CC=CC=C12)N3CCN(CC3)C(=S)N[C@@H](CCSC)C(=O)OC

InChI

InChI=1S/C21H28N4O2S2/c1-15-14-19(22-17-7-5-4-6-16(15)17)24-9-11-25(12-10-24)21(28)23-18(8-13-29-3)20(26)27-2/h4-7,14,18H,8-13H2,1-3H3,(H,23,28)/p+1/t18-/m0/s1