sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate

C11H10I3N2NaO5 — CID 25102448

IUPACsodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.O.[Na+]
InChIInChI=1S/C11H9I3N2O4.Na.H2O/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);;1H2/q;+1;/p-1
InChIKeyZZBYVHJZBJEHFI-UHFFFAOYSA-M
MW653.91 g/mol
LogP-2.04
Rot. Bonds3

About sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate

sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate (PubChem CID 25102448) has the molecular formula C11H10I3N2NaO5 and a molecular weight of 653.91 g/mol. Its IUPAC name is sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate.

Molecular Properties

Compound Namesodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
PubChem CID25102448
Molecular FormulaC11H10I3N2NaO5
Molecular Weight653.91 g/mol
Exact Mass653.76
IUPAC Namesodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.O.[Na+]
InChIInChI=1S/C11H9I3N2O4.Na.H2O/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);;1H2/q;+1;/p-1
InChIKeyZZBYVHJZBJEHFI-UHFFFAOYSA-M
XLogP-2.04
TPSA129.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.91
LogP ≤ 5-2.04
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

magnesium bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate)
CID 57375686
sodium 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
CID 23695979
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
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
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833
2,3,5,6-tetraiodoterephthalate
CID 18993874
3-acetamido-2,4,6-tribromobenzoate
CID 154611950

Frequently Asked Questions

What is the IUPAC name of sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate?
The IUPAC name of sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate (CID 25102448) is sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate.
What is the SMILES notation for sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate?
The canonical SMILES for sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.O.[Na+].
What is the InChIKey of sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate?
The InChIKey is ZZBYVHJZBJEHFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9I3N2O4.Na.H2O/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);;1H2/q;+1;/p-1.
What are the key properties of sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate?
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate has a molecular weight of 653.91 g/mol, XLogP of -2.04, 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-triiodobenzoate;hydrate is sourced from PubChem (CID 25102448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).