sodium 2,4,6-triiodo-3-(propanoylamino)benzoate

C10H7I3NNaO3 — CID 24835226

IUPACsodium 2,4,6-triiodo-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C10H8I3NO3.Na/c1-2-6(15)14-9-5(12)3-4(11)7(8(9)13)10(16)17;/h3H,2H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyGDFUWGAXXLPNCG-UHFFFAOYSA-M
MW592.87 g/mol
LogP-0.78
Rot. Bonds3

About sodium 2,4,6-triiodo-3-(propanoylamino)benzoate

sodium 2,4,6-triiodo-3-(propanoylamino)benzoate (PubChem CID 24835226) has the molecular formula C10H7I3NNaO3 and a molecular weight of 592.87 g/mol. Its IUPAC name is sodium 2,4,6-triiodo-3-(propanoylamino)benzoate.

Molecular Properties

Compound Namesodium 2,4,6-triiodo-3-(propanoylamino)benzoate
PubChem CID24835226
Molecular FormulaC10H7I3NNaO3
Molecular Weight592.87 g/mol
Exact Mass592.75
IUPAC Namesodium 2,4,6-triiodo-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C10H8I3NO3.Na/c1-2-6(15)14-9-5(12)3-4(11)7(8(9)13)10(16)17;/h3H,2H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyGDFUWGAXXLPNCG-UHFFFAOYSA-M
XLogP-0.78
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.87
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,4,6-triiodo-3-(propanoylamino)benzoate?
The IUPAC name of sodium 2,4,6-triiodo-3-(propanoylamino)benzoate (CID 24835226) is sodium 2,4,6-triiodo-3-(propanoylamino)benzoate.
What is the SMILES notation for sodium 2,4,6-triiodo-3-(propanoylamino)benzoate?
The canonical SMILES for sodium 2,4,6-triiodo-3-(propanoylamino)benzoate is CCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 2,4,6-triiodo-3-(propanoylamino)benzoate?
The InChIKey is GDFUWGAXXLPNCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8I3NO3.Na/c1-2-6(15)14-9-5(12)3-4(11)7(8(9)13)10(16)17;/h3H,2H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2,4,6-triiodo-3-(propanoylamino)benzoate?
sodium 2,4,6-triiodo-3-(propanoylamino)benzoate has a molecular weight of 592.87 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,6-triiodo-3-(propanoylamino)benzoate is sourced from PubChem (CID 24835226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).