3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfinic acid

Systemtic Name: 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfinic acid Openeye Name: 3,5-bis[3-[2,4-bis(1,1-dimethylpropyl)phenoxy]propylcarbamoyl]benzenesulfinic acid CAS Name: 3,5-bis[[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylamino]-oxomethyl]benzenesulfinic acid IUPAC Name: 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfinic acid Traditional Name: 3,5-bis[3-(2,4-ditert-amylphenoxy)propylcarbamoyl]benzenesulfinic acid Formula: C46H68N2O6S MolecularWeight: 777.10692

Click to see the large picture

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

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

InChI

InChI=1S/C46H68N2O6S/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)