2-[[4-(2-dimethylaminoethylcarbamoyl)-10-methyl-acridin-10-ium-9-yl]amino]-3-sulfanyl-propanoic acid; methyl sulfate

Systemtic Name: 2-[[4-(2-dimethylaminoethylcarbamoyl)-10-methyl-acridin-10-ium-9-yl]amino]-3-sulfanyl-propanoic acid; methyl sulfate Openeye Name: 2-[[4-(2-dimethylaminoethylcarbamoyl)-10-methyl-acridin-10-ium-9-yl]amino]-3-sulfanyl-propanoic acid; methyl sulfate CAS Name: 2-[[4-[(2-dimethylaminoethylamino)-oxomethyl]-10-methyl-9-acridin-10-iumyl]amino]-3-mercaptopropanoic acid; methyl sulfate IUPAC Name: 2-[[4-(2-dimethylaminoethylcarbamoyl)-10-methylacridin-10-ium-9-yl]amino]-3-sulfanylpropanoic acid; methyl sulfate Traditional Name: 2-[[4-(2-dimethylaminoethylcarbamoyl)-10-methyl-acridin-10-ium-9-yl]amino]-3-mercapto-propionic acid; methyl sulfate Formula: C23H30N4O7S2 MolecularWeight: 538.6369

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O3S.CH4O4S/c1-25(2)12-11-23-21(27)16-9-6-8-15-19(24-17(13-30)22(28)29)14-7-4-5-10-18(14)26(3)20(15)16;1-5-6(2,3)4/h4-10,17H,11-13H2,1-3H3,(H3,23,27,28,29,30);1H3,(H,2,3,4)