Basic information
- CAS
24340-17-8- Standard SMILES
CCCC(Oc1c(I)cc(I)c(N(C)C(C)=O)c1I)C(=O)O- InChIKey
HGDMQJNIQBHJNL-UHFFFAOYSA-N- Molecular formula
- C14H16I3NO4
- Average molar mass
- 642.99 g/mol
- Monoisotopic mass
- 642.8214
Names & identifiers
- Preferred name
- Valeric acid, 2-(3-(N-methylacetamido)-2,4,6-triiodophenoxy)-
- IUPAC
- 2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]pentanoic acid
- English name
- 2-[3-(N-Methylacetylamino)-2,4,6-triiodophenoxy]valeric acid
- Molecular formula
- C14H16I3NO4
- Molecular weight
- 642.99
Names & synonyms
24340-17-8BRN 26755862-(3-(N-Methylacetamido)-2,4,6-triiodophenoxy)valeric acidValeric acid, 2-(3-(N-methylacetamido)-2,4,6-triiodophenoxy)-Pentanoic acid, 2-(3-(N-methylacetamido)-2,4,6-triiodophenoxy)-RefChem:3882662-{3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy}pentanoic acidDTXSID709471752-[2,4,6-triiodo-3-(N-methylacetamido)phenoxy]pentanoic acid2-[3-(N-Methylacetylamino)-2,4,6-triiodophenoxy]valeric acidPentanoic acid, 2-[3-(acetylmethylamino)-2,4,6-triiodophenoxy]-
Database identifiers
- CAS
24340-17-8- PubChem CID
- 212499
- DTXSID
DTXSID70947175- Nikkaji
- J96.700I
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 410
Physicochemical properties
- Boiling point
- 628.7 · 628.7±55.0 °C(Predicted)
- Density
- 2.199 · 2.199±0.06 g/cm3(Predicted)
- pka
- 2.84 · 2.84±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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