Basic information
- CAS
24340-22-5- Standard SMILES
CCCCC(Oc1c(I)cc(I)c(N(CCCC)C(C)=O)c1I)C(=O)O- InChIKey
WAVLSSSGHCUWKT-UHFFFAOYSA-N- Molecular formula
- C18H24I3NO4
- Average molar mass
- 699.1 g/mol
- Monoisotopic mass
- 698.884
Names & identifiers
- Preferred name
- Hexanoic acid, 2-(3-(N-butylacetamido)-2,4,6-triiodophenoxy)-
- IUPAC
- 2-[3-[acetyl(butyl)amino]-2,4,6-triiodophenoxy]hexanoic acid
- English name
- 2-[[3-(N-Butylacetylamino)-2,4,6-triiodophenyl]oxy]hexanoic acid
- Molecular formula
- C18H24I3NO4
- Molecular weight
- 699.1
Names & synonyms
BRN 271078724340-22-52-(3-(N-Butylacetamido)-2,4,6-triiodophenoxy)hexanoic acidHEXANOIC ACID, 2-(3-(N-BUTYLACETAMIDO)-2,4,6-TRIIODOPHENOXY)-2-[3-(N-butylacetamido)-2,4,6-triiodophenoxy]hexanoic acidRefChem:347659DTXSID209471802-{3-[Acetyl(butyl)amino]-2,4,6-triiodophenoxy}hexanoic acidHexanoic acid, 2-[3-(acetylbutylamino)-2,4,6-triiodophenoxy]-2-[[3-(N-Butylacetylamino)-2,4,6-triiodophenyl]oxy]hexanoic acid
Database identifiers
- CAS
24340-22-5- PubChem CID
- 32301
- DTXSID
DTXSID20947180- Nikkaji
- J73.705D
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 466
Physicochemical properties
- Boiling point
- 655.2 · 655.2±55.0 °C(Predicted)
- Density
- 1.951 · 1.951±0.06 g/cm3(Predicted)
- pka
- 2.9 · 2.90±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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