sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate

C15H17I3NNaO3 — CID 541384

IUPACsodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate
SMILESCCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyKTVKGXZZBQCBGD-UHFFFAOYSA-M
MW663.01 g/mol
LogP0.56
Rot. Bonds7

About sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate

sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate (PubChem CID 541384) has the molecular formula C15H17I3NNaO3 and a molecular weight of 663.01 g/mol. Its IUPAC name is sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate.

Molecular Properties

Compound Namesodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate
PubChem CID541384
Molecular FormulaC15H17I3NNaO3
Molecular Weight663.01 g/mol
Exact Mass662.82
IUPAC Namesodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate
SMILESCCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyKTVKGXZZBQCBGD-UHFFFAOYSA-M
XLogP0.56
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.01
LogP ≤ 50.56
H-Bond Donors ≤ 51
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 sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate?
The IUPAC name of sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate (CID 541384) is sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate.
What is the SMILES notation for sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate?
The canonical SMILES for sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate is CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate?
The InChIKey is KTVKGXZZBQCBGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate?
sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate has a molecular weight of 663.01 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate is sourced from PubChem (CID 541384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).