3-(aminomethyl)-2-azanyl-5,5-dimethyl-cyclohex-2-en-1-one; benzene-1,3-dicarboxylic acid

Systemtic Name: 3-(aminomethyl)-2-azanyl-5,5-dimethyl-cyclohex-2-en-1-one; benzene-1,3-dicarboxylic acid Openeye Name: 2-amino-3-(aminomethyl)-5,5-dimethyl-cyclohex-2-en-1-one; isophthalic acid CAS Name: 2-amino-3-(aminomethyl)-5,5-dimethyl-1-cyclohex-2-enone; benzene-1,3-dicarboxylic acid IUPAC Name: 2-amino-3-(aminomethyl)-5,5-dimethylcyclohex-2-en-1-one; benzene-1,3-dicarboxylic acid Traditional Name: 2-amino-3-(aminomethyl)-5,5-dimethyl-cyclohex-2-en-1-one; isophthalic acid Formula: C17H22N2O5 MolecularWeight: 334.36698

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=C(C(=O)C1)N)CN)C.C1=CC(=CC(=C1)C(=O)O)C(=O)O

Isomeric SMILES

CC1(CC(=C(C(=O)C1)N)CN)C.C1=CC(=CC(=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C9H16N2O.C8H6O4/c1-9(2)3-6(5-10)8(11)7(12)4-9;9-7(10)5-2-1-3-6(4-5)8(11)12/h3-5,10-11H2,1-2H3;1-4H,(H,9,10)(H,11,12)