2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-[(4-thiocyanatophenyl)methoxy]propyl]-(carboxymethyl)amino]ethanoic acid

Systemtic Name: 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-[(4-thiocyanatophenyl)methoxy]propyl]-(carboxymethyl)amino]ethanoic acid Openeye Name: 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-[(4-thiocyanatophenyl)methoxy]propyl]-(carboxymethyl)amino]acetic acid CAS Name: 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-[(4-thiocyanatophenyl)methoxy]propyl]-(carboxymethyl)amino]acetic acid IUPAC Name: 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-[(4-thiocyanatophenyl)methoxy]propyl]-(carboxymethyl)amino]acetic acid Traditional Name: 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(4-thiocyanatobenzyl)oxy-propyl]-(carboxymethyl)amino]acetic acid Formula: C25H32N4O13S MolecularWeight: 628.60558

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1COCC(CN(CC(=O)O)CC(=O)O)(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)SC#N

Isomeric SMILES

C1=CC(=CC=C1COCC(CN(CC(=O)O)CC(=O)O)(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)SC#N

InChI

InChI=1S/C25H32N4O13S/c26-16-43-18-3-1-17(2-4-18)11-42-15-25(12-27(5-19(30)31)6-20(32)33,13-28(7-21(34)35)8-22(36)37)14-29(9-23(38)39)10-24(40)41/h1-4H,5-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)