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

C15H15I3NNaO3 — CID 23665574

IUPACsodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate
SMILESCCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C15H16I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1/b8-6+;
InChIKeyJNUQEHHAXSHUMD-WVLIHFOGSA-M
MW660.99 g/mol
LogP0.79
Rot. Bonds6

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

sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate (PubChem CID 23665574) has the molecular formula C15H15I3NNaO3 and a molecular weight of 660.99 g/mol. Its IUPAC name is sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate.

Molecular Properties

Compound Namesodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate
PubChem CID23665574
Molecular FormulaC15H15I3NNaO3
Molecular Weight660.99 g/mol
Exact Mass660.81
IUPAC Namesodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate
SMILESCCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C15H16I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1/b8-6+;
InChIKeyJNUQEHHAXSHUMD-WVLIHFOGSA-M
XLogP0.79
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.99
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate?
The IUPAC name of sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate (CID 23665574) is sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate.
What is the SMILES notation for sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate?
The canonical SMILES for sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate is CCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate?
The InChIKey is JNUQEHHAXSHUMD-WVLIHFOGSA-M. The full InChI is InChI=1S/C15H16I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1/b8-6+;.
What are the key properties of sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate?
sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate has a molecular weight of 660.99 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoate is sourced from PubChem (CID 23665574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).