sodium 2,4,6-triiodo-3-(propanoylamino)benzoate

C10H7I3NNaO3 — CID 24835226

IUPACsodium 2,4,6-triiodo-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C10H8I3NO3.Na/c1-2-6(15)14-9-5(12)3-4(11)7(8(9)13)10(16)17;/h3H,2H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyGDFUWGAXXLPNCG-UHFFFAOYSA-M
MW592.87 g/mol
LogP-0.78
Rot. Bonds3

About sodium 2,4,6-triiodo-3-(propanoylamino)benzoate

sodium 2,4,6-triiodo-3-(propanoylamino)benzoate (PubChem CID 24835226) has the molecular formula C10H7I3NNaO3 and a molecular weight of 592.87 g/mol. Its IUPAC name is sodium 2,4,6-triiodo-3-(propanoylamino)benzoate.

Molecular Properties

Compound Namesodium 2,4,6-triiodo-3-(propanoylamino)benzoate
PubChem CID24835226
Molecular FormulaC10H7I3NNaO3
Molecular Weight592.87 g/mol
Exact Mass592.75
IUPAC Namesodium 2,4,6-triiodo-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C10H8I3NO3.Na/c1-2-6(15)14-9-5(12)3-4(11)7(8(9)13)10(16)17;/h3H,2H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyGDFUWGAXXLPNCG-UHFFFAOYSA-M
XLogP-0.78
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.87
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diatrizoate
CID 2140
Adipiodon
CID 3739
Sodium Amidotrizoate
CID 23672589
Tyropanoate Sodium
CID 541384
Acetrizoic Acid
CID 6806
Metrizoic Acid
CID 2528
Acetrizoate Sodium
CID 23665874
Iothalamate Sodium
CID 23667529
3-Acetamidobenzoic acid
CID 48847
Metrizoate Sodium
CID 23675747
Methyl 3-(propionylamino)benzoate
CID 730634
Iothalamate Sodium I-125
CID 23724931

Frequently Asked Questions

What is the IUPAC name of sodium 2,4,6-triiodo-3-(propanoylamino)benzoate?
The IUPAC name of sodium 2,4,6-triiodo-3-(propanoylamino)benzoate (CID 24835226) is sodium 2,4,6-triiodo-3-(propanoylamino)benzoate.
What is the SMILES notation for sodium 2,4,6-triiodo-3-(propanoylamino)benzoate?
The canonical SMILES for sodium 2,4,6-triiodo-3-(propanoylamino)benzoate is CCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 2,4,6-triiodo-3-(propanoylamino)benzoate?
The InChIKey is GDFUWGAXXLPNCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8I3NO3.Na/c1-2-6(15)14-9-5(12)3-4(11)7(8(9)13)10(16)17;/h3H,2H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2,4,6-triiodo-3-(propanoylamino)benzoate?
sodium 2,4,6-triiodo-3-(propanoylamino)benzoate has a molecular weight of 592.87 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,6-triiodo-3-(propanoylamino)benzoate is sourced from PubChem (CID 24835226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).