N-(2-Hydroxy-3,5-dimethylbenzyl)-N-(2-hydroxy-5-bromoacetamidobenzyl)ethylenediamine-N,N'-diacetic acid
Basic information
- CAS
126753-16-0- Standard SMILES
Cc1cc(C)c(O)c(CN(CCN(CC(=O)O)Cc2cc(NC(=O)CBr)ccc2O)CC(=O)O)c1- InChIKey
TYGKKGMYKKRIJH-UHFFFAOYSA-N- Molecular formula
- C24H30BrN3O7
- Average molar mass
- 552.4 g/mol
- Monoisotopic mass
- 551.12671
Overview
structure given in first source
Names & identifiers
- Preferred name
- N-(2-Hydroxy-3,5-dimethylbenzyl)-N-(2-hydroxy-5-bromoacetamidobenzyl)ethylenediamine-N,N'-diacetic acid
- IUPAC
- 2-[2-[[5-[(2-bromoacetyl)amino]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-[(2-hydroxy-3,5-dimethylphenyl)methyl]amino]acetic acid
- English name
- N-(2-hydroxy-3,5-dimethylbenzyl)-N-(2-hydroxy-5-bromoacetamidobenzyl)ethylenediamine-N,N'-diacetic acid
- Molecular formula
- C24H30BrN3O7
- Molecular weight
- 552.41
Names & synonyms
Brme2HBED126753-16-0N-(2-Hydroxy-3,5-dimethylbenzyl)-N-(2-hydroxy-5-bromoacetamidobenzyl)ethylenediamine-N,N'-diacetic acidDTXSID20155288RefChem:161743DTXCID5077779SCHEMBL29506910({2-[{[5-(2-Bromoacetamido)-2-hydroxyphenyl]methyl}(carboxymethyl)amino]ethyl}[(2-hydroxy-3,5-dimethylphenyl)methyl]amino)acetic acidGlycine, N-[2-[[[5-[(bromoacetyl)amino]-2-hydroxyphenyl]methyl](carboxymethyl)amino]ethyl]-N-[(2-hydroxy-3,5-dimethylphenyl)methyl]- (9CI)
Database identifiers
- CAS
126753-16-0- PubChem CID
- 196807
- DTXSID
DTXSID20155288
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 151 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 713
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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