2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid

C13H13I3N2O4 — CID 6798

IUPAC2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1c(I)c(NC(=O)CC)c(I)c(C(=O)O)c1I
InChIInChI=1S/C13H13I3N2O4/c1-3-5(19)17-11-8(14)7(13(21)22)9(15)12(10(11)16)18-6(20)4-2/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyOIXRDAZPDINJPT-UHFFFAOYSA-N
MW641.97 g/mol
LogP3.90
Rot. Bonds5

About 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid

2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid (PubChem CID 6798) has the molecular formula C13H13I3N2O4 and a molecular weight of 641.97 g/mol. Its IUPAC name is 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid.

Molecular Properties

Compound Name2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid
PubChem CID6798
Molecular FormulaC13H13I3N2O4
Molecular Weight641.97 g/mol
Exact Mass641.80
IUPAC Name2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1c(I)c(NC(=O)CC)c(I)c(C(=O)O)c1I
InChIInChI=1S/C13H13I3N2O4/c1-3-5(19)17-11-8(14)7(13(21)22)9(15)12(10(11)16)18-6(20)4-2/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyOIXRDAZPDINJPT-UHFFFAOYSA-N
XLogP3.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.97
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid?
The IUPAC name of 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid (CID 6798) is 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid.
What is the SMILES notation for 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid?
The canonical SMILES for 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid is CCC(=O)Nc1c(I)c(NC(=O)CC)c(I)c(C(=O)O)c1I.
What is the InChIKey of 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid?
The InChIKey is OIXRDAZPDINJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I3N2O4/c1-3-5(19)17-11-8(14)7(13(21)22)9(15)12(10(11)16)18-6(20)4-2/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid?
2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid has a molecular weight of 641.97 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid is sourced from PubChem (CID 6798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).