benzene-1,3-dicarboxylic acid; 13-[bis(4-azanyl-3-methyl-cyclohexyl)methyl]-1-azacyclotridecan-2-one

Systemtic Name: benzene-1,3-dicarboxylic acid; 13-[bis(4-azanyl-3-methyl-cyclohexyl)methyl]-1-azacyclotridecan-2-one Openeye Name: 13-[bis(4-amino-3-methyl-cyclohexyl)methyl]-azacyclotridecan-2-one; isophthalic acid CAS Name: benzene-1,3-dicarboxylic acid; 13-[bis(4-amino-3-methylcyclohexyl)methyl]-azacyclotridecan-2-one IUPAC Name: benzene-1,3-dicarboxylic acid; 13-[bis(4-amino-3-methylcyclohexyl)methyl]-azacyclotridecan-2-one Traditional Name: 13-[bis(4-amino-3-methyl-cyclohexyl)methyl]-azacyclotridecan-2-one; isophthalic acid Formula: C35H57N3O5 MolecularWeight: 599.84418

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CCC1N)C(C2CCC(C(C2)C)N)C3CCCCCCCCCCC(=O)N3.C1=CC(=CC(=C1)C(=O)O)C(=O)O

Isomeric SMILES

CC1CC(CCC1N)C(C2CCC(C(C2)C)N)C3CCCCCCCCCCC(=O)N3.C1=CC(=CC(=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C27H51N3O.C8H6O4/c1-19-17-21(13-15-23(19)28)27(22-14-16-24(29)20(2)18-22)25-11-9-7-5-3-4-6-8-10-12-26(31)30-25;9-7(10)5-2-1-3-6(4-5)8(11)12/h19-25,27H,3-18,28-29H2,1-2H3,(H,30,31);1-4H,(H,9,10)(H,11,12)