Basic information
- CAS
27728-33-2- Standard SMILES
Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)cc(CN(CC(=O)O)CC(=O)O)c1O- InChIKey
DHAYDAWXUHTHPV-UHFFFAOYSA-N- Molecular formula
- C18H16Br2N2O6
- Average molar mass
- 516.1 g/mol
- Monoisotopic mass
- 513.93751
Names & identifiers
- Preferred name
- Acetic acid, N-(5-(3,5-dibromo-4-oxo-2,5-cyclohexadienylideneamino)-2-hydroxy-3-methylbenzyl)iminodi-
- IUPAC
- 2-[carboxymethyl-[[5-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-hydroxy-3-methylphenyl]methyl]amino]acetic acid
Names & synonyms
27728-33-2Acetic acid, N-(5-(3,5-dibromo-4-oxo-2,5-cyclohexadienylideneamino)-2-hydroxy-3-methylbenzyl)iminodi-DTXSID90182081RefChem:1075827DTXCID00104572IndoferronNSC 117905BRN 2793126NSC117905CHEMBL2010557NSC-117905Glycine, N-(carboxymethyl)-N-((5-((3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)amino)-2-hydroxy-3-methylphenyl)methyl)-
Show more names
NCI60_004714WLN: L6V DYJ BE FE DUNR DQ C1 E1N1VQ1VQ2,2'-(5-(3,5-dibromo-4-oxocyclohexa-2,5-dienylideneamino)-2-hydroxy-3-methylbenzylazanediyl)diacetic acid2,2'-[({5-[(3,5-Dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-hydroxy-3-methylphenyl}methyl)azanediyl]diacetic acidAcetic acid,5-dibromo-4-oxo-2,5-cyclohexadienylideneamino)-2-hydroxy-3-methylbenzyl]iminodi-Glycine,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)amino]-2-hydroxy-3-methylphenyl]methyl]-
Database identifiers
- CAS
27728-33-2- PubChem CID
- 34002
- DTXSID
DTXSID90182081- ChEMBL
CHEMBL2010557- Nikkaji
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 708
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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