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

Systemtic Name: 2-[(10-methylacridin-10-ium-9-yl)methylamino]-3-sulfanyl-propanoic acid; methyl hydrogen sulfate Openeye Name: 2-[(10-methylacridin-10-ium-9-yl)methylamino]-3-sulfanyl-propanoic acid; methyl hydrogen sulfate CAS Name: 3-mercapto-2-[(10-methyl-9-acridin-10-iumyl)methylamino]propanoic acid; sulfuric acid methyl ester IUPAC Name: 2-[(10-methylacridin-10-ium-9-yl)methylamino]-3-sulfanylpropanoic acid; methyl hydrogen sulfate Traditional Name: 3-mercapto-2-[(10-methylacridin-10-ium-9-yl)methylamino]propionic acid; sulfuric acid methyl ester Formula: C19H23N2O6S2+ MolecularWeight: 439.52572

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18N2O2S.CH4O4S/c1-20-16-8-4-2-6-12(16)14(10-19-15(11-23)18(21)22)13-7-3-5-9-17(13)20;1-5-6(2,3)4/h2-9,15,19H,10-11H2,1H3,(H-,21,22,23);1H3,(H,2,3,4)/p+1