butane-1,4-diamine; 3-[[4-[(3-carboxyphenyl)carbamoyl]phenyl]carbonylamino]benzoic acid

Systemtic Name: butane-1,4-diamine; 3-[[4-[(3-carboxyphenyl)carbamoyl]phenyl]carbonylamino]benzoic acid Openeye Name: butane-1,4-diamine; 3-[[4-[(3-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid CAS Name: butane-1,4-diamine; 3-[[[4-[(3-carboxyanilino)-oxomethyl]phenyl]-oxomethyl]amino]benzoic acid IUPAC Name: butane-1,4-diamine; 3-[[4-[(3-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid Traditional Name: 4-aminobutylamine; 3-[[4-[(3-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid Formula: C26H28N4O6 MolecularWeight: 492.52372

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)C(=O)O)C(=O)O.C(CCN)CN

Isomeric SMILES

C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)C(=O)O)C(=O)O.C(CCN)CN

InChI

InChI=1S/C22H16N2O6.C4H12N2/c25-19(23-17-5-1-3-15(11-17)21(27)28)13-7-9-14(10-8-13)20(26)24-18-6-2-4-16(12-18)22(29)30;5-3-1-2-4-6/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30);1-6H2