3-(aminomethyl)-3,5,5-trimethyl-cyclohexan-1-amine; azepan-2-one; benzene-1,3-dicarboxylic acid

Systemtic Name: 3-(aminomethyl)-3,5,5-trimethyl-cyclohexan-1-amine; azepan-2-one; benzene-1,3-dicarboxylic acid Openeye Name: 3-(aminomethyl)-3,5,5-trimethyl-cyclohexanamine; azepan-2-one; isophthalic acid CAS Name: 3-(aminomethyl)-3,5,5-trimethyl-1-cyclohexanamine; 2-azepanone; benzene-1,3-dicarboxylic acid IUPAC Name: 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine; azepan-2-one; benzene-1,3-dicarboxylic acid Traditional Name: [3-(aminomethyl)-3,5,5-trimethyl-cyclohexyl]amine; azepan-2-one; isophthalic acid Formula: C24H39N3O5 MolecularWeight: 449.58356

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(CC(C1)(C)CN)N)C.C1CCC(=O)NCC1.C1=CC(=CC(=C1)C(=O)O)C(=O)O

Isomeric SMILES

CC1(CC(CC(C1)(C)CN)N)C.C1CCC(=O)NCC1.C1=CC(=CC(=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C10H22N2.C8H6O4.C6H11NO/c1-9(2)4-8(12)5-10(3,6-9)7-11;9-7(10)5-2-1-3-6(4-5)8(11)12;8-6-4-2-1-3-5-7-6/h8H,4-7,11-12H2,1-3H3;1-4H,(H,9,10)(H,11,12);1-5H2,(H,7,8)