Basic information
- CAS
2045-13-8- Standard SMILES
O=C(O)c1ccc(N(CCI)CCI)cc1- InChIKey
HOGVYLWCAKYXPH-UHFFFAOYSA-N- Molecular formula
- C11H13I2NO2
- Average molar mass
- 445.03 g/mol
- Monoisotopic mass
- 444.90357
Names & identifiers
- Preferred name
- Benzoic acid, p-(bis(2-iodoethyl)amino)-
- IUPAC
- 4-[bis(2-iodoethyl)amino]benzoic acid
- English name
- 4-[Bis(2-iodoethyl)amino]benzoic acid
- Molecular formula
- C11H13I2NO2
- Molecular weight
- 445.04
Names & synonyms
2045-13-8BRN 2810539BENZOIC ACID, p-(BIS(2-IODOETHYL)AMINO)-p-(Bis(2-iodoethyl)amino)benzoic acidDTXSID20174398RefChem:327839DTXCID20968894-[bis(2-iodoethyl)amino]benzoic acidCHEMBL3246924Benzoic acid, 4-[bis(2-iodoethyl)amino]-
Database identifiers
- CAS
2045-13-8- PubChem CID
- 16280
- DTXSID
DTXSID20174398- ChEMBL
CHEMBL3246924- Nikkaji
- J41.215E
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 212
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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