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

C12H11I2N2NaO4 — CID 23662348

IUPACsodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1c(C)c(C(=O)[O-])c(I)c(NC(C)=O)c1I.[Na+]
InChIInChI=1S/C12H12I2N2O4.Na/c1-4-6(11(18)15-3)8(13)10(16-5(2)17)9(14)7(4)12(19)20;/h1-3H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1
InChIKeyQDBYJNIFVCJIKO-UHFFFAOYSA-M
MW524.03 g/mol
LogP-2.11
Rot. Bonds3

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

sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate (PubChem CID 23662348) has the molecular formula C12H11I2N2NaO4 and a molecular weight of 524.03 g/mol. Its IUPAC name is sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate.

Molecular Properties

Compound Namesodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate
PubChem CID23662348
Molecular FormulaC12H11I2N2NaO4
Molecular Weight524.03 g/mol
Exact Mass523.87
IUPAC Namesodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1c(C)c(C(=O)[O-])c(I)c(NC(C)=O)c1I.[Na+]
InChIInChI=1S/C12H12I2N2O4.Na/c1-4-6(11(18)15-3)8(13)10(16-5(2)17)9(14)7(4)12(19)20;/h1-3H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1
InChIKeyQDBYJNIFVCJIKO-UHFFFAOYSA-M
XLogP-2.11
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
3-acetamido-2,4,6-triiodobenzoate
CID 4611060
4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid
CID 130252202
sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
CID 23695979
3-acetamido-5-(ethoxyamino)-2,4,6-triiodo-N-methylbenzamide
CID 118516132
3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
CID 20572487
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833
magnesium bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate)
CID 57375686
calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride
CID 139596854
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
CID 15035252
3-acetamido-2,4,6-triiodo-5-(trideuteriomethylcarbamoyl)benzoic acid
CID 170996933

Frequently Asked Questions

What is the IUPAC name of sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate?
The IUPAC name of sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate (CID 23662348) is sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate.
What is the SMILES notation for sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate?
The canonical SMILES for sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate is CNC(=O)c1c(C)c(C(=O)[O-])c(I)c(NC(C)=O)c1I.[Na+].
What is the InChIKey of sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate?
The InChIKey is QDBYJNIFVCJIKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12I2N2O4.Na/c1-4-6(11(18)15-3)8(13)10(16-5(2)17)9(14)7(4)12(19)20;/h1-3H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate?
sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate has a molecular weight of 524.03 g/mol, XLogP of -2.11, 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-diiodo-6-methyl-5-(methylcarbamoyl)benzoate is sourced from PubChem (CID 23662348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).