2-[(10-methylacridin-10-ium-9-yl)amino]-3-sulfanyl-propanoic acid; methyl hydrogen sulfate

Systemtic Name: 2-[(10-methylacridin-10-ium-9-yl)amino]-3-sulfanyl-propanoic acid; methyl hydrogen sulfate Openeye Name: 2-[(10-methylacridin-10-ium-9-yl)amino]-3-sulfanyl-propanoic acid; methyl hydrogen sulfate CAS Name: 3-mercapto-2-[(10-methyl-9-acridin-10-iumyl)amino]propanoic acid; sulfuric acid methyl ester IUPAC Name: 2-[(10-methylacridin-10-ium-9-yl)amino]-3-sulfanylpropanoic acid; methyl hydrogen sulfate Traditional Name: 3-mercapto-2-[(10-methylacridin-10-ium-9-yl)amino]propionic acid; sulfuric acid methyl ester Formula: C18H21N2O6S2+ MolecularWeight: 425.49914

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)NC(CS)C(=O)O.COS(=O)(=O)O

Isomeric SMILES

C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)NC(CS)C(=O)O.COS(=O)(=O)O

InChI

InChI=1S/C17H16N2O2S.CH4O4S/c1-19-14-8-4-2-6-11(14)16(18-13(10-22)17(20)21)12-7-3-5-9-15(12)19;1-5-6(2,3)4/h2-9,13H,10H2,1H3,(H2,20,21,22);1H3,(H,2,3,4)/p+1