3-azanyl-3,4-bis(carboxymethyl)-4-[(4-nitrophenyl)methylamino]hexanedioic acid

Systemtic Name: 3-azanyl-3,4-bis(carboxymethyl)-4-[(4-nitrophenyl)methylamino]hexanedioic acid Openeye Name: 3-amino-3,4-bis(carboxymethyl)-4-[(4-nitrophenyl)methylamino]hexanedioic acid CAS Name: 3-amino-3,4-bis(carboxymethyl)-4-[(4-nitrophenyl)methylamino]hexanedioic acid IUPAC Name: 3-amino-3,4-bis(carboxymethyl)-4-[(4-nitrophenyl)methylamino]hexanedioic acid Traditional Name: 3-amino-3,4-bis(carboxymethyl)-4-[(4-nitrobenzyl)amino]adipic acid Formula: C17H21N3O10 MolecularWeight: 427.36274

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CNC(CC(=O)O)(CC(=O)O)C(CC(=O)O)(CC(=O)O)N)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CNC(CC(=O)O)(CC(=O)O)C(CC(=O)O)(CC(=O)O)N)[N+](=O)[O-]

InChI

InChI=1S/C17H21N3O10/c18-16(5-12(21)22,6-13(23)24)17(7-14(25)26,8-15(27)28)19-9-10-1-3-11(4-2-10)20(29)30/h1-4,19H,5-9,18H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)