sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate

C11H8I3N2NaO4 — CID 23724931

IUPACsodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate
SMILESCNC(=O)c1c([125I])c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[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/i12-2,13-2,14-2;
InChIKeyWCIMWHNSWLLELS-SQHZOQHUSA-M
MW629.90 g/mol
LogP-1.81
Rot. Bonds3

About sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate

sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate (PubChem CID 23724931) has the molecular formula C11H8I3N2NaO4 and a molecular weight of 629.90 g/mol. Its IUPAC name is sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate.

Molecular Properties

Compound Namesodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate
PubChem CID23724931
Molecular FormulaC11H8I3N2NaO4
Molecular Weight629.90 g/mol
Exact Mass629.75
IUPAC Namesodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate
SMILESCNC(=O)c1c([125I])c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[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/i12-2,13-2,14-2;
InChIKeyWCIMWHNSWLLELS-SQHZOQHUSA-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 ≤ 500629.90
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
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 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate?
The IUPAC name of sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate (CID 23724931) is sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate.
What is the SMILES notation for sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate?
The canonical SMILES for sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate is CNC(=O)c1c([125I])c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[Na+].
What is the InChIKey of sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate?
The InChIKey is WCIMWHNSWLLELS-SQHZOQHUSA-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/i12-2,13-2,14-2;.
What are the key properties of sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate?
sodium 3-acetamido-2,4,6-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate has a molecular weight of 629.90 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-tri(125I)iodo-5-(methylcarbamoyl)(125I3)benzoate is sourced from PubChem (CID 23724931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).