Acetic acid, (3-(N-butylacetamido)-2,4,6-triiodophenyl)-
PubChem CID
34501
Structure
Molecular Formula
Synonyms
- BRN 3006754
- 29193-36-0
- ACETIC ACID, (3-(N-BUTYLACETAMIDO)-2,4,6-TRIIODOPHENYL)-
- (3-(N-Butylacetamido)-2,4,6-triiodophenyl)acetic acid
- DTXSID70183450
Molecular Weight
626.99 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-08-08
- Modify:2025-01-04
Chemical Structure Depiction
2-[3-[acetyl(butyl)amino]-2,4,6-triiodophenyl]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C14H16I3NO3/c1-3-4-5-18(8(2)19)14-11(16)7-10(15)9(13(14)17)6-12(20)21/h7H,3-6H2,1-2H3,(H,20,21)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
KVWIXFJNISBPOD-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCCN(C1=C(C=C(C(=C1I)CC(=O)O)I)I)C(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H16I3NO3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
29193-36-0
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
626.99 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
626.8264 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
626.8264 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
57.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
380
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusAcetic acid, (3-(N-butylacetamido)-2,4,6-triiodophenyl)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0029193360ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxAcetic acid, (3-(N-butylacetamido)-2,4,6-triiodophenyl)-https://comptox.epa.gov/dashboard/DTXSID70183450
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBase[3-(N-BUTYLACETAMIDO)-2,4,6-TRIIODOPHENYL]ACETIC ACIDhttps://spectrabase.com/spectrum/KlVYk1oghes[3-(N-butylacetamido)-2,4,6-triiodophenyl]acetic acidhttps://spectrabase.com/spectrum/42zERTiouSC
- WikidataAcetic acid, (3-(N-butylacetamido)-2,4,6-triiodophenyl)-https://www.wikidata.org/wiki/Q83054239
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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