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

C11H8I3N2NaO4 — CID 23672587

IUPACsodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate
SMILESCC(=O)Nc1c([125I])c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[Na+]
InChIInChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1/i12-2,13-2,14-2;
InChIKeyZEYOIOAKZLALAP-SQHZOQHUSA-M
MW629.90 g/mol
LogP-1.22
Rot. Bonds3

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

sodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate (PubChem CID 23672587) has the molecular formula C11H8I3N2NaO4 and a molecular weight of 629.90 g/mol. Its IUPAC name is sodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate.

Molecular Properties

Compound Namesodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate
PubChem CID23672587
Molecular FormulaC11H8I3N2NaO4
Molecular Weight629.90 g/mol
Exact Mass629.75
IUPAC Namesodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate
SMILESCC(=O)Nc1c([125I])c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[Na+]
InChIInChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1/i12-2,13-2,14-2;
InChIKeyZEYOIOAKZLALAP-SQHZOQHUSA-M
XLogP-1.22
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 ≤ 5-1.22
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 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate?
The IUPAC name of sodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate (CID 23672587) is sodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate.
What is the SMILES notation for sodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate?
The canonical SMILES for sodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate is CC(=O)Nc1c([125I])c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[Na+].
What is the InChIKey of sodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate?
The InChIKey is ZEYOIOAKZLALAP-SQHZOQHUSA-M. The full InChI is InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1/i12-2,13-2,14-2;.
What are the key properties of sodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate?
sodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate has a molecular weight of 629.90 g/mol, XLogP of -1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-diacetamido-2,4,6-tri(125I)iodo(125I3)benzoate is sourced from PubChem (CID 23672587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).