sodium 4-[[2-[(4-dimethylaminophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate

Systemtic Name: sodium 4-[[2-[(4-dimethylaminophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate Openeye Name: sodium 4-[[2-[(4-dimethylaminophenyl)methyl]-3-sulfanyl-propanoyl]amino]benzenesulfonate CAS Name: sodium 4-[[2-[(4-dimethylaminophenyl)methyl]-3-mercapto-1-oxopropyl]amino]benzenesulfonate IUPAC Name: sodium 4-[[2-[(4-dimethylaminophenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate Traditional Name: sodium 4-[[2-[4-(dimethylamino)benzyl]-3-mercapto-propanoyl]amino]besylate Formula: C18H21N2NaO4S2 MolecularWeight: 416.49011

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=C(C=C1)CC(CS)C(=O)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CN(C)C1=CC=C(C=C1)CC(CS)C(=O)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C18H22N2O4S2.Na/c1-20(2)16-7-3-13(4-8-16)11-14(12-25)18(21)19-15-5-9-17(10-6-15)26(22,23)24;/h3-10,14,25H,11-12H2,1-2H3,(H,19,21)(H,22,23,24);/q;+1/p-1