barium(2+); 4-tert-butylbenzoic acid; 2-nonylphenolate; dicarbonate

Systemtic Name: barium(2+); 4-tert-butylbenzoic acid; 2-nonylphenolate; dicarbonate Openeye Name: barium(2+); 4-tert-butylbenzoic acid; 2-nonylphenolate; dicarbonate CAS Name: barium(2+); 4-tert-butylbenzoic acid; 2-nonylphenolate; dicarbonate IUPAC Name: barium(2+); 4-tert-butylbenzoic acid; 2-nonylphenolate; dicarbonate Traditional Name: barium(2+); 4-tert-butylbenzoic acid; 2-nonylphenolate; dicarbonate Formula: C54H74Ba3O12 MolecularWeight: 1327.13916

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=CC=C1[O-].CCCCCCCCCC1=CC=CC=C1[O-].CC(C)(C)C1=CC=C(C=C1)C(=O)O.CC(C)(C)C1=CC=C(C=C1)C(=O)O.C(=O)([O-])[O-].C(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2]

Isomeric SMILES

CCCCCCCCCC1=CC=CC=C1[O-].CCCCCCCCCC1=CC=CC=C1[O-].CC(C)(C)C1=CC=C(C=C1)C(=O)O.CC(C)(C)C1=CC=C(C=C1)C(=O)O.C(=O)([O-])[O-].C(=O)([O-])[O-].[Ba+2].[Ba+2].[Ba+2]

InChI

InChI=1S/2C15H24O.2C11H14O2.2CH2O3.3Ba/c2*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;2*2-1(3)4;;;/h2*9-10,12-13,16H,2-8,11H2,1H3;2*4-7H,1-3H3,(H,12,13);2*(H2,2,3,4);;;/q;;;;;;3*+2/p-6