azane; 5-[(3-carboxy-5-ethyl-4-oxidanyl-phenyl)methyl]-3-methyl-2-oxidanyl-benzoic acid

Systemtic Name: azane; 5-[(3-carboxy-5-ethyl-4-oxidanyl-phenyl)methyl]-3-methyl-2-oxidanyl-benzoic acid Openeye Name: ammonia; 5-[(3-carboxy-5-ethyl-4-hydroxy-phenyl)methyl]-2-hydroxy-3-methyl-benzoic acid CAS Name: ammonia; 5-[(3-carboxy-5-ethyl-4-hydroxyphenyl)methyl]-2-hydroxy-3-methylbenzoic acid IUPAC Name: azane; 5-[(3-carboxy-5-ethyl-4-hydroxyphenyl)methyl]-2-hydroxy-3-methylbenzoic acid Traditional Name: ammonia; 5-(3-carboxy-5-ethyl-4-hydroxy-benzyl)-2-hydroxy-3-methyl-benzoic acid Formula: C18H21NO6 MolecularWeight: 347.36244

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC(=C1)CC2=CC(=C(C(=C2)C(=O)O)O)C)C(=O)O)O.N

Isomeric SMILES

CCC1=C(C(=CC(=C1)CC2=CC(=C(C(=C2)C(=O)O)O)C)C(=O)O)O.N

InChI

InChI=1S/C18H18O6.H3N/c1-3-12-6-11(8-14(16(12)20)18(23)24)5-10-4-9(2)15(19)13(7-10)17(21)22;/h4,6-8,19-20H,3,5H2,1-2H3,(H,21,22)(H,23,24);1H3