barium(2+); 1-methanoyl-4,5-di(nonyl)-3-sulfonato-naphthalene-2-carboxylate

Systemtic Name: barium(2+); 1-methanoyl-4,5-di(nonyl)-3-sulfonato-naphthalene-2-carboxylate Openeye Name: barium(2+); 1-formyl-4,5-di(nonyl)-3-sulfonato-naphthalene-2-carboxylate CAS Name: barium(2+); 1-formyl-4,5-di(nonyl)-3-sulfonato-2-naphthalenecarboxylate IUPAC Name: barium(2+); 1-formyl-4,5-di(nonyl)-3-sulfonatonaphthalene-2-carboxylate Traditional Name: barium(2+); 1-formyl-4,5-di(nonyl)-3-sulfonato-2-naphthoate Formula: C30H42BaO6S MolecularWeight: 668.04288

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=CC2=C1C(=C(C(=C2C=O)C(=O)[O-])S(=O)(=O)[O-])CCCCCCCCC.[Ba+2]

Isomeric SMILES

CCCCCCCCCC1=CC=CC2=C1C(=C(C(=C2C=O)C(=O)[O-])S(=O)(=O)[O-])CCCCCCCCC.[Ba+2]

InChI

InChI=1S/C30H44O6S.Ba/c1-3-5-7-9-11-13-15-18-23-19-17-21-24-26(22-31)28(30(32)33)29(37(34,35)36)25(27(23)24)20-16-14-12-10-8-6-4-2;/h17,19,21-22H,3-16,18,20H2,1-2H3,(H,32,33)(H,34,35,36);/q;+2/p-2