sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate

C17H13I3NNaO4 — CID 24832458

IUPACsodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate
SMILESCN(C)C(=O)c1c(I)cc(I)c(OC(C(=O)[O-])c2ccccc2)c1I.[Na+]
InChIInChI=1S/C17H14I3NO4.Na/c1-21(2)16(22)12-10(18)8-11(19)15(13(12)20)25-14(17(23)24)9-6-4-3-5-7-9;/h3-8,14H,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyROWIRAAESYTOPJ-UHFFFAOYSA-M
MW699.00 g/mol
LogP0.08
Rot. Bonds5

About sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate

sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate (PubChem CID 24832458) has the molecular formula C17H13I3NNaO4 and a molecular weight of 699.00 g/mol. Its IUPAC name is sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate.

Molecular Properties

Compound Namesodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate
PubChem CID24832458
Molecular FormulaC17H13I3NNaO4
Molecular Weight699.00 g/mol
Exact Mass698.79
IUPAC Namesodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate
SMILESCN(C)C(=O)c1c(I)cc(I)c(OC(C(=O)[O-])c2ccccc2)c1I.[Na+]
InChIInChI=1S/C17H14I3NO4.Na/c1-21(2)16(22)12-10(18)8-11(19)15(13(12)20)25-14(17(23)24)9-6-4-3-5-7-9;/h3-8,14H,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyROWIRAAESYTOPJ-UHFFFAOYSA-M
XLogP0.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.00
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate?
The IUPAC name of sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate (CID 24832458) is sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate.
What is the SMILES notation for sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate?
The canonical SMILES for sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate is CN(C)C(=O)c1c(I)cc(I)c(OC(C(=O)[O-])c2ccccc2)c1I.[Na+].
What is the InChIKey of sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate?
The InChIKey is ROWIRAAESYTOPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14I3NO4.Na/c1-21(2)16(22)12-10(18)8-11(19)15(13(12)20)25-14(17(23)24)9-6-4-3-5-7-9;/h3-8,14H,1-2H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate?
sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate has a molecular weight of 699.00 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate is sourced from PubChem (CID 24832458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).