sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate

C11H8I3N2NaO4 — CID 23667529

IUPACsodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1
InChIKeyWCIMWHNSWLLELS-UHFFFAOYSA-M
MW635.90 g/mol
LogP-1.81
Rot. Bonds3

About sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate

sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate (PubChem CID 23667529) has the molecular formula C11H8I3N2NaO4 and a molecular weight of 635.90 g/mol. Its IUPAC name is sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate.

Molecular Properties

Compound Namesodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate
PubChem CID23667529
Molecular FormulaC11H8I3N2NaO4
Molecular Weight635.90 g/mol
Exact Mass635.75
IUPAC Namesodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1
InChIKeyWCIMWHNSWLLELS-UHFFFAOYSA-M
XLogP-1.81
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.90
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate?
The IUPAC name of sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate (CID 23667529) is sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate.
What is the SMILES notation for sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate?
The canonical SMILES for sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate is CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate?
The InChIKey is WCIMWHNSWLLELS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate?
sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate has a molecular weight of 635.90 g/mol, XLogP of -1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate is sourced from PubChem (CID 23667529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).