sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate

C12H10I3N2NaO4 — CID 23675747

IUPACsodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
SMILESCC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Na+]
InChIInChI=1S/C12H11I3N2O4.Na/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h1-3H3,(H,16,18)(H,20,21);/q;+1/p-1
InChIKeyUKIYDXCFKFLIMU-UHFFFAOYSA-M
MW649.92 g/mol
LogP-1.19
Rot. Bonds3

About sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate

sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate (PubChem CID 23675747) has the molecular formula C12H10I3N2NaO4 and a molecular weight of 649.92 g/mol. Its IUPAC name is sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate.

Molecular Properties

Compound Namesodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
PubChem CID23675747
Molecular FormulaC12H10I3N2NaO4
Molecular Weight649.92 g/mol
Exact Mass649.77
IUPAC Namesodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate
SMILESCC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Na+]
InChIInChI=1S/C12H11I3N2O4.Na/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h1-3H3,(H,16,18)(H,20,21);/q;+1/p-1
InChIKeyUKIYDXCFKFLIMU-UHFFFAOYSA-M
XLogP-1.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.92
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
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-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
The IUPAC name of sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate (CID 23675747) is sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate.
What is the SMILES notation for sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
The canonical SMILES for sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate is CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Na+].
What is the InChIKey of sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
The InChIKey is UKIYDXCFKFLIMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11I3N2O4.Na/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h1-3H3,(H,16,18)(H,20,21);/q;+1/p-1.
What are the key properties of sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate?
sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate has a molecular weight of 649.92 g/mol, XLogP of -1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate is sourced from PubChem (CID 23675747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).