sodium; 5-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoic acid; 3-nitro-4-oxidanyl-benzenesulfonate

Systemtic Name: sodium; 5-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoic acid; 3-nitro-4-oxidanyl-benzenesulfonate Openeye Name: sodium; 5-(2,5-dioxopyrrol-1-yl)hexanoic acid; 4-hydroxy-3-nitro-benzenesulfonate CAS Name: sodium; 5-(2,5-dioxo-1-pyrrolyl)hexanoic acid; 4-hydroxy-3-nitrobenzenesulfonate IUPAC Name: sodium; 5-(2,5-dioxopyrrol-1-yl)hexanoic acid; 4-hydroxy-3-nitrobenzenesulfonate Traditional Name: sodium; 4-hydroxy-3-nitro-besylate; 5-maleimidohexanoic acid Formula: C16H17N2NaO10S MolecularWeight: 452.36835

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCCC(=O)O)N1C(=O)C=CC1=O.C1=CC(=C(C=C1S(=O)(=O)[O-])[N+](=O)[O-])O.[Na+]

Isomeric SMILES

CC(CCCC(=O)O)N1C(=O)C=CC1=O.C1=CC(=C(C=C1S(=O)(=O)[O-])[N+](=O)[O-])O.[Na+]

InChI

InChI=1S/C10H13NO4.C6H5NO6S.Na/c1-7(3-2-4-10(14)15)11-8(12)5-6-9(11)13;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h5-7H,2-4H2,1H3,(H,14,15);1-3,8H,(H,11,12,13);/q;;+1/p-1