tetrasodium 2-[(3-carboxylato-3-sulfonato-tridecanoyl)-octyl-amino]butanedioate

Systemtic Name: tetrasodium 2-[(3-carboxylato-3-sulfonato-tridecanoyl)-octyl-amino]butanedioate Openeye Name: tetrasodium 2-[(3-carboxylato-3-sulfonato-tridecanoyl)-octyl-amino]butanedioate CAS Name: tetrasodium 2-[(3-carboxylato-1-oxo-3-sulfonatotridecyl)-octylamino]butanedioate IUPAC Name: tetrasodium 2-[(3-carboxylato-3-sulfonatotridecanoyl)-octylamino]butanedioate Traditional Name: tetrasodium 2-[(3-carboxylato-3-sulfonato-tridecanoyl)-octyl-amino]succinate Formula: C104H172N4Na4O40S4-12 MolecularWeight: 2338.70036

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(CC(=O)N(CCCCCCCC)C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCCCC(CC(=O)N(CCCCCCCC)C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCCCC(CC(=O)N(CCCCCCCC)C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCCCC(CC(=O)N(CCCCCCCC)C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCCC(CC(=O)N(CCCCCCCC)C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCCCC(CC(=O)N(CCCCCCCC)C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCCCC(CC(=O)N(CCCCCCCC)C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCCCC(CC(=O)N(CCCCCCCC)C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/4C26H47NO10S.4Na/c4*1-3-5-7-9-11-12-13-15-17-26(25(33)34,38(35,36)37)20-22(28)27(18-16-14-10-8-6-4-2)21(24(31)32)19-23(29)30;;;;/h4*21H,3-20H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;;;;4*+1/p-16