sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfinate

Systemtic Name: sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfinate Openeye Name: sodium 3,5-bis[3-[2,4-bis(1,1-dimethylpropyl)phenoxy]propylcarbamoyl]benzenesulfinate CAS Name: sodium 3,5-bis[[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylamino]-oxomethyl]benzenesulfinate IUPAC Name: sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfinate Traditional Name: sodium 3,5-bis[3-(2,4-ditert-amylphenoxy)propylcarbamoyl]benzenesulfinate Formula: C46H67N2NaO6S MolecularWeight: 799.08875

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1=CC(=C(C=C1)OCCCNC(=O)C2=CC(=CC(=C2)S(=O)[O-])C(=O)NCCCOC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC)C(C)(C)CC.[Na+]

Isomeric SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCNC(=O)C2=CC(=CC(=C2)S(=O)[O-])C(=O)NCCCOC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC)C(C)(C)CC.[Na+]

InChI

InChI=1S/C46H68N2O6S.Na/c1-13-43(5,6)34-19-21-39(37(30-34)45(9,10)15-3)53-25-17-23-47-41(49)32-27-33(29-36(28-32)55(51)52)42(50)48-24-18-26-54-40-22-20-35(44(7,8)14-2)31-38(40)46(11,12)16-4;/h19-22,27-31H,13-18,23-26H2,1-12H3,(H,47,49)(H,48,50)(H,51,52);/q;+1/p-1