disodium 2-[4-(4-methylphenyl)sulfonyl-7-(1-oxidanidyl-4-oxidanyl-1-oxidanylidene-butan-2-yl)-1,4,7-triazonan-1-yl]-4-oxidanyl-butanoate

Systemtic Name: disodium 2-[4-(4-methylphenyl)sulfonyl-7-(1-oxidanidyl-4-oxidanyl-1-oxidanylidene-butan-2-yl)-1,4,7-triazonan-1-yl]-4-oxidanyl-butanoate Openeye Name: disodium 2-[4-(1-carboxylato-3-hydroxy-propyl)-7-(p-tolylsulfonyl)-1,4,7-triazonan-1-yl]-4-hydroxy-butanoate CAS Name: disodium 4-hydroxy-2-[4-(4-hydroxy-1-oxido-1-oxobutan-2-yl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-yl]butanoate IUPAC Name: disodium 4-hydroxy-2-[4-(4-hydroxy-1-oxido-1-oxobutan-2-yl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonan-1-yl]butanoate Traditional Name: disodium 2-[4-(1-carboxylato-3-hydroxy-propyl)-7-tosyl-1,4,7-triazonan-1-yl]-4-hydroxy-butyrate Formula: C21H31N3Na2O8S MolecularWeight: 531.53068

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC2)C(CCO)C(=O)[O-])C(CCO)C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC2)C(CCO)C(=O)[O-])C(CCO)C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C21H33N3O8S.2Na/c1-16-2-4-17(5-3-16)33(31,32)24-12-10-22(18(6-14-25)20(27)28)8-9-23(11-13-24)19(7-15-26)21(29)30;;/h2-5,18-19,25-26H,6-15H2,1H3,(H,27,28)(H,29,30);;/q;2*+1/p-2