4-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-oxidanyl-naphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-3-sulfooxy-naphthalene-2-sulfonic acid

Systemtic Name: 4-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-oxidanyl-naphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-3-sulfooxy-naphthalene-2-sulfonic acid Openeye Name: 4-[4-[2-[[3-[3-[2,4-bis(1,1-dimethylpropyl)phenoxy]propylcarbamoyl]-4-hydroxy-1-naphthyl]oxy]ethoxy]phenyl]azo-3-sulfooxy-naphthalene-2-sulfonic acid CAS Name: 4-[4-[2-[[3-[[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylamino]-oxomethyl]-4-hydroxy-1-naphthalenyl]oxy]ethoxy]phenyl]azo-3-sulfooxy-2-naphthalenesulfonic acid IUPAC Name: 4-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-3-sulfooxynaphthalene-2-sulfonic acid Traditional Name: 4-[4-[2-[3-[3-(2,4-ditert-amylphenoxy)propylcarbamoyl]-4-hydroxy-1-naphthoxy]ethoxy]phenyl]azo-3-sulfoxy-naphthalene-2-sulfonic acid Formula: C48H53N3O12S2 MolecularWeight: 928.07732

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1=CC(=C(C=C1)OCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)OCCOC4=CC=C(C=C4)N=NC5=C(C(=CC6=CC=CC=C65)S(=O)(=O)O)OS(=O)(=O)O)O)C(C)(C)CC

Isomeric SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)OCCOC4=CC=C(C=C4)N=NC5=C(C(=CC6=CC=CC=C65)S(=O)(=O)O)OS(=O)(=O)O)O)C(C)(C)CC

InChI

InChI=1S/C48H53N3O12S2/c1-7-47(3,4)32-18-23-40(39(29-32)48(5,6)8-2)61-25-13-24-49-46(53)38-30-41(36-16-11-12-17-37(36)44(38)52)62-27-26-60-34-21-19-33(20-22-34)50-51-43-35-15-10-9-14-31(35)28-42(64(54,55)56)45(43)63-65(57,58)59/h9-12,14-23,28-30,52H,7-8,13,24-27H2,1-6H3,(H,49,53)(H,54,55,56)(H,57,58,59)