sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate

C13H12I3N2NaO4 — CID 23690425

IUPACsodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate
SMILESCCC(=O)Nc1c(I)c(NC(=O)CC)c(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C13H13I3N2O4.Na/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);/q;+1/p-1
InChIKeyMEMHCDLRPADYQY-UHFFFAOYSA-M
MW663.95 g/mol
LogP-0.44
Rot. Bonds5

About sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate

sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate (PubChem CID 23690425) has the molecular formula C13H12I3N2NaO4 and a molecular weight of 663.95 g/mol. Its IUPAC name is sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate.

Molecular Properties

Compound Namesodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate
PubChem CID23690425
Molecular FormulaC13H12I3N2NaO4
Molecular Weight663.95 g/mol
Exact Mass663.78
IUPAC Namesodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate
SMILESCCC(=O)Nc1c(I)c(NC(=O)CC)c(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C13H13I3N2O4.Na/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);/q;+1/p-1
InChIKeyMEMHCDLRPADYQY-UHFFFAOYSA-M
XLogP-0.44
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.95
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
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 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate?
The IUPAC name of sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate (CID 23690425) is sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate.
What is the SMILES notation for sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate?
The canonical SMILES for sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate is CCC(=O)Nc1c(I)c(NC(=O)CC)c(I)c(C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate?
The InChIKey is MEMHCDLRPADYQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13I3N2O4.Na/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);/q;+1/p-1.
What are the key properties of sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate?
sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate has a molecular weight of 663.95 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,6-triiodo-3,5-bis(propanoylamino)benzoate is sourced from PubChem (CID 23690425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).