sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate

C12H10I3N2NaO4 — CID 23695979

IUPACsodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
SMILESCC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C12H11I3N2O4.Na/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19;/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);/q;+1/p-1
InChIKeySJOULNBNMIRTRG-UHFFFAOYSA-M
MW649.92 g/mol
LogP-1.54
Rot. Bonds4

About sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate

sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate (PubChem CID 23695979) has the molecular formula C12H10I3N2NaO4 and a molecular weight of 649.92 g/mol. Its IUPAC name is sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate.

Molecular Properties

Compound Namesodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
PubChem CID23695979
Molecular FormulaC12H10I3N2NaO4
Molecular Weight649.92 g/mol
Exact Mass649.77
IUPAC Namesodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
SMILESCC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C12H11I3N2O4.Na/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19;/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);/q;+1/p-1
InChIKeySJOULNBNMIRTRG-UHFFFAOYSA-M
XLogP-1.54
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.92
LogP ≤ 5-1.54
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

methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
CID 12923
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
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-acetamido-2,4,6-triiodobenzoate
CID 4611060
sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate
CID 23662348
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
CID 15035252
sodium 2,4,6-triiodo-3-(propanoylamino)benzoate
CID 24835226
2,3,5,6-tetraiodoterephthalate
CID 18993874
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247
(1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate
CID 153287262

Frequently Asked Questions

What is the IUPAC name of sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate?
The IUPAC name of sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate (CID 23695979) is sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate.
What is the SMILES notation for sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate?
The canonical SMILES for sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate is CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate?
The InChIKey is SJOULNBNMIRTRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11I3N2O4.Na/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19;/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);/q;+1/p-1.
What are the key properties of sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate?
sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate has a molecular weight of 649.92 g/mol, XLogP of -1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate is sourced from PubChem (CID 23695979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).