tetrasodium 5-[[(E)-octadec-9-enyl]amino]-5-oxidanylidene-3-sulfonato-pentane-1,2,3-tricarboxylate

Systemtic Name: tetrasodium 5-[[(E)-octadec-9-enyl]amino]-5-oxidanylidene-3-sulfonato-pentane-1,2,3-tricarboxylate Openeye Name: tetrasodium 5-[[(E)-octadec-9-enyl]amino]-5-oxo-3-sulfonato-pentane-1,2,3-tricarboxylate CAS Name: tetrasodium 5-[[(E)-octadec-9-enyl]amino]-5-oxo-3-sulfonatopentane-1,2,3-tricarboxylate IUPAC Name: tetrasodium 5-[[(E)-octadec-9-enyl]amino]-5-oxo-3-sulfonatopentane-1,2,3-tricarboxylate Traditional Name: tetrasodium 5-keto-5-[[(E)-octadec-9-enyl]amino]-3-sulfonato-pentane-1,2,3-tricarboxylate Formula: C104H164N4Na4O40S4-12 MolecularWeight: 2330.63684

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCCNC(=O)CC(C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCC=CCCCCCCCCNC(=O)CC(C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCC=CCCCCCCCCNC(=O)CC(C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCC=CCCCCCCCCNC(=O)CC(C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCNC(=O)CC(S(=O)(=O)[O-])(C(=O)[O-])C(C(=O)[O-])CC(=O)[O-].CCCCCCCC/C=C/CCCCCCCCNC(=O)CC(S(=O)(=O)[O-])(C(=O)[O-])C(C(=O)[O-])CC(=O)[O-].CCCCCCCC/C=C/CCCCCCCCNC(=O)CC(S(=O)(=O)[O-])(C(=O)[O-])C(C(=O)[O-])CC(=O)[O-].CCCCCCCC/C=C/CCCCCCCCNC(=O)CC(S(=O)(=O)[O-])(C(=O)[O-])C(C(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/4C26H45NO10S.4Na/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-22(28)20-26(25(33)34,38(35,36)37)21(24(31)32)19-23(29)30;;;;/h4*9-10,21H,2-8,11-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;;;;4*+1/p-16/b4*10-9+;;;;