3-[[3,5-bis(octoxycarbonyl)phenyl]carbamoyl]-4-oxidanyl-naphthalene-1-sulfonic acid

Systemtic Name: 3-[[3,5-bis(octoxycarbonyl)phenyl]carbamoyl]-4-oxidanyl-naphthalene-1-sulfonic acid Openeye Name: 3-[[3,5-bis(octoxycarbonyl)phenyl]carbamoyl]-4-hydroxy-naphthalene-1-sulfonic acid CAS Name: 3-[[3,5-bis[octoxy(oxo)methyl]anilino]-oxomethyl]-4-hydroxy-1-naphthalenesulfonic acid IUPAC Name: 3-[[3,5-bis(octoxycarbonyl)phenyl]carbamoyl]-4-hydroxynaphthalene-1-sulfonic acid Traditional Name: 3-[[3,5-bis(octoxycarbonyl)phenyl]carbamoyl]-4-hydroxy-naphthalene-1-sulfonic acid Formula: C35H45NO9S MolecularWeight: 655.7981

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC(=O)C1=CC(=CC(=C1)NC(=O)C2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O)C(=O)OCCCCCCCC

Isomeric SMILES

CCCCCCCCOC(=O)C1=CC(=CC(=C1)NC(=O)C2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O)C(=O)OCCCCCCCC

InChI

InChI=1S/C35H45NO9S/c1-3-5-7-9-11-15-19-44-34(39)25-21-26(35(40)45-20-16-12-10-8-6-4-2)23-27(22-25)36-33(38)30-24-31(46(41,42)43)28-17-13-14-18-29(28)32(30)37/h13-14,17-18,21-24,37H,3-12,15-16,19-20H2,1-2H3,(H,36,38)(H,41,42,43)