[4-[(4-azaniumylphenyl)methyl]phenyl]azanium; 4-(4-carboxylato-3-ethoxycarbonyl-phenyl)carbonyl-2-ethoxycarbonyl-benzoate

Systemtic Name: [4-[(4-azaniumylphenyl)methyl]phenyl]azanium; 4-(4-carboxylato-3-ethoxycarbonyl-phenyl)carbonyl-2-ethoxycarbonyl-benzoate Openeye Name: [4-[(4-azaniumylphenyl)methyl]phenyl]ammonium; 4-(4-carboxylato-3-ethoxycarbonyl-benzoyl)-2-ethoxycarbonyl-benzoate CAS Name: [4-[(4-ammoniophenyl)methyl]phenyl]ammonium; 4-[(4-carboxylato-3-ethoxycarbonylphenyl)-oxomethyl]-2-ethoxycarbonylbenzoate IUPAC Name: [4-[(4-azaniumylphenyl)methyl]phenyl]azanium; 4-(4-carboxylato-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoate Traditional Name: [4-(4-ammoniobenzyl)phenyl]ammonium; 2-carbethoxy-4-(3-carbethoxy-4-carboxylato-benzoyl)benzoate Formula: C34H32N2O9 MolecularWeight: 612.62588

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=CC(=C1)C(=O)C2=CC(=C(C=C2)C(=O)[O-])C(=O)OCC)C(=O)[O-].C1=CC(=CC=C1CC2=CC=C(C=C2)[NH3+])[NH3+]

Isomeric SMILES

CCOC(=O)C1=C(C=CC(=C1)C(=O)C2=CC(=C(C=C2)C(=O)[O-])C(=O)OCC)C(=O)[O-].C1=CC(=CC=C1CC2=CC=C(C=C2)[NH3+])[NH3+]

InChI

InChI=1S/C21H18O9.C13H14N2/c1-3-29-20(27)15-9-11(5-7-13(15)18(23)24)17(22)12-6-8-14(19(25)26)16(10-12)21(28)30-4-2;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26);1-8H,9,14-15H2