benzene-1,3-dicarboxylic acid; 7-[1,6-bis(azanyl)hexyl]azepan-2-one

Systemtic Name: benzene-1,3-dicarboxylic acid; 7-[1,6-bis(azanyl)hexyl]azepan-2-one Openeye Name: 7-(1,6-diaminohexyl)azepan-2-one; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; 7-(1,6-diaminohexyl)-2-azepanone IUPAC Name: benzene-1,3-dicarboxylic acid; 7-(1,6-diaminohexyl)azepan-2-one Traditional Name: 7-(1,6-diaminohexyl)azepan-2-one; isophthalic acid Formula: C20H31N3O5 MolecularWeight: 393.47724

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)NC(C1)C(CCCCCN)N.C1=CC(=CC(=C1)C(=O)O)C(=O)O

Isomeric SMILES

C1CCC(=O)NC(C1)C(CCCCCN)N.C1=CC(=CC(=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C12H25N3O.C8H6O4/c13-9-5-1-2-6-10(14)11-7-3-4-8-12(16)15-11;9-7(10)5-2-1-3-6(4-5)8(11)12/h10-11H,1-9,13-14H2,(H,15,16);1-4H,(H,9,10)(H,11,12)