[3-(azaniumylmethyl)phenyl]methylazanium; benzene-1,3-dicarboxylate

Systemtic Name: [3-(azaniumylmethyl)phenyl]methylazanium; benzene-1,3-dicarboxylate Openeye Name: [3-(azaniumylmethyl)phenyl]methylammonium; benzene-1,3-dicarboxylate CAS Name: [3-(ammoniomethyl)phenyl]methylammonium; benzene-1,3-dicarboxylate IUPAC Name: [3-(azaniumylmethyl)phenyl]methylazanium; benzene-1,3-dicarboxylate Traditional Name: [3-(ammoniomethyl)benzyl]ammonium; isophthalate Formula: C16H18N2O4 MolecularWeight: 302.32512

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C[NH3+])C[NH3+].C1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)C[NH3+])C[NH3+].C1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C8H12N2.C8H6O4/c9-5-7-2-1-3-8(4-7)6-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,5-6,9-10H2;1-4H,(H,9,10)(H,11,12)