2,6-bis(azanyl)-2-[(3-chloranyl-2-methyl-phenyl)amino]hexanoic acid; pyridine-3-carboxylate

Systemtic Name: 2,6-bis(azanyl)-2-[(3-chloranyl-2-methyl-phenyl)amino]hexanoic acid; pyridine-3-carboxylate Openeye Name: 2,6-diamino-2-(3-chloro-2-methyl-anilino)hexanoic acid; pyridine-3-carboxylate CAS Name: 2,6-diamino-2-(3-chloro-2-methylanilino)hexanoic acid; 3-pyridinecarboxylate IUPAC Name: 2,6-diamino-2-(3-chloro-2-methylanilino)hexanoic acid; pyridine-3-carboxylate Traditional Name: 2,6-diamino-2-(3-chloro-2-methyl-anilino)hexanoic acid; nicotinate Formula: C19H24ClN4O4- MolecularWeight: 407.87126

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)NC(CCCCN)(C(=O)O)N.C1=CC(=CN=C1)C(=O)[O-]

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(CCCCN)(C(=O)O)N.C1=CC(=CN=C1)C(=O)[O-]

InChI

InChI=1S/C13H20ClN3O2.C6H5NO2/c1-9-10(14)5-4-6-11(9)17-13(16,12(18)19)7-2-3-8-15;8-6(9)5-2-1-3-7-4-5/h4-6,17H,2-3,7-8,15-16H2,1H3,(H,18,19);1-4H,(H,8,9)/p-1