potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate

C8H2I3KNNaO4 — CID 168867628

IUPACpotassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
SMILESNc1c(I)c(C(=O)[O-])c(I)c(C(=O)[O-])c1I.[K+].[Na+]
InChIInChI=1S/C8H4I3NO4.K.Na/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16;;/h12H2,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyNEFOWCIEMJJBGE-UHFFFAOYSA-L
MW618.91 g/mol
LogP-6.18
Rot. Bonds2

About potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate

potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate (PubChem CID 168867628) has the molecular formula C8H2I3KNNaO4 and a molecular weight of 618.91 g/mol. Its IUPAC name is potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namepotassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
PubChem CID168867628
Molecular FormulaC8H2I3KNNaO4
Molecular Weight618.91 g/mol
Exact Mass618.67
IUPAC Namepotassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
SMILESNc1c(I)c(C(=O)[O-])c(I)c(C(=O)[O-])c1I.[K+].[Na+]
InChIInChI=1S/C8H4I3NO4.K.Na/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16;;/h12H2,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyNEFOWCIEMJJBGE-UHFFFAOYSA-L
XLogP-6.18
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.91
LogP ≤ 5-6.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate?
The IUPAC name of potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate (CID 168867628) is potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate.
What is the SMILES notation for potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate?
The canonical SMILES for potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate is Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)[O-])c1I.[K+].[Na+].
What is the InChIKey of potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate?
The InChIKey is NEFOWCIEMJJBGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H4I3NO4.K.Na/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16;;/h12H2,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate?
potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate has a molecular weight of 618.91 g/mol, XLogP of -6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate is sourced from PubChem (CID 168867628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).