disodium;3,4,5,6-tetraiodophthalate

C8I4Na2O4 — CID 21150477

IUPACdisodium;3,4,5,6-tetraiodophthalate
SMILESO=C([O-])c1c(I)c(I)c(I)c(I)c1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H2I4O4.2Na/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;;/h(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyXTSLSEFQGOMLNN-UHFFFAOYSA-L
MW713.68 g/mol
LogP-5.16
Rot. Bonds2

About disodium;3,4,5,6-tetraiodophthalate

disodium;3,4,5,6-tetraiodophthalate (PubChem CID 21150477) has the molecular formula C8I4Na2O4 and a molecular weight of 713.68 g/mol. Its IUPAC name is disodium;3,4,5,6-tetraiodophthalate.

Molecular Properties

Compound Namedisodium;3,4,5,6-tetraiodophthalate
PubChem CID21150477
Molecular FormulaC8I4Na2O4
Molecular Weight713.68 g/mol
Exact Mass713.58
IUPAC Namedisodium;3,4,5,6-tetraiodophthalate
SMILESO=C([O-])c1c(I)c(I)c(I)c(I)c1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H2I4O4.2Na/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;;/h(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyXTSLSEFQGOMLNN-UHFFFAOYSA-L
XLogP-5.16
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.68
LogP ≤ 5-5.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-pentaiodobenzoate
CID 140821752
2,3,5,6-tetraiodoterephthalate
CID 18993874
sodium 3,5-diamino-2,4,6-triiodobenzoate
CID 23703915
potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 168867628
3,5-diamino-2,4,6-triiodobenzoate
CID 18783410
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
sodium;2,3,4,5,6-pentafluorobenzoate;hydrate
CID 155734252
calcium 3,4,5,6-tetrachlorophthalate
CID 22119341
bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)
CID 160653230
hexapotassium;2,3,4,5,6-pentakis(carboxylatoformyl)benzoate
CID 173436276
sodium 3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoate
CID 23662348
3-acetamido-2,4,6-triiodobenzoate
CID 4611060

Frequently Asked Questions

What is the IUPAC name of disodium;3,4,5,6-tetraiodophthalate?
The IUPAC name of disodium;3,4,5,6-tetraiodophthalate (CID 21150477) is disodium;3,4,5,6-tetraiodophthalate.
What is the SMILES notation for disodium;3,4,5,6-tetraiodophthalate?
The canonical SMILES for disodium;3,4,5,6-tetraiodophthalate is O=C([O-])c1c(I)c(I)c(I)c(I)c1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3,4,5,6-tetraiodophthalate?
The InChIKey is XTSLSEFQGOMLNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H2I4O4.2Na/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;;/h(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;3,4,5,6-tetraiodophthalate?
disodium;3,4,5,6-tetraiodophthalate has a molecular weight of 713.68 g/mol, XLogP of -5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,4,5,6-tetraiodophthalate is sourced from PubChem (CID 21150477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).