3,5-diamino-2,4,6-triiodobenzoate

C7H4I3N2O2- — CID 18783410

IUPAC3,5-diamino-2,4,6-triiodobenzoate
SMILESNc1c(I)c(N)c(I)c(C(=O)[O-])c1I
InChIInChI=1S/C7H5I3N2O2/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11/h11-12H2,(H,13,14)/p-1
InChIKeyGOQCZMZLABPEME-UHFFFAOYSA-M
MW528.83 g/mol
LogP1.03
Rot. Bonds1

About 3,5-diamino-2,4,6-triiodobenzoate

3,5-diamino-2,4,6-triiodobenzoate (PubChem CID 18783410) has the molecular formula C7H4I3N2O2- and a molecular weight of 528.83 g/mol. Its IUPAC name is 3,5-diamino-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name3,5-diamino-2,4,6-triiodobenzoate
PubChem CID18783410
Molecular FormulaC7H4I3N2O2-
Molecular Weight528.83 g/mol
Exact Mass528.74
IUPAC Name3,5-diamino-2,4,6-triiodobenzoate
SMILESNc1c(I)c(N)c(I)c(C(=O)[O-])c1I
InChIInChI=1S/C7H5I3N2O2/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11/h11-12H2,(H,13,14)/p-1
InChIKeyGOQCZMZLABPEME-UHFFFAOYSA-M
XLogP1.03
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.83
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3,5-diamino-2,4,6-triiodobenzoate
CID 23703915
potassium;sodium;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 168867628
2,3,5,6-tetraiodoterephthalate
CID 18993874
2,3,4,5,6-pentaiodobenzoate
CID 140821752
disodium;3,4,5,6-tetraiodophthalate
CID 21150477
N-(3,5-diamino-2,4,6-triiodophenyl)acetamide
CID 88683947
diazanium;4-amino-3,5,6-trifluorophthalate
CID 139777270
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
calcium 3,4,5,6-tetrachlorophthalate
CID 22119341
5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 159545650
(3-amino-5-carboxyoxy-2,4,6-triiodophenyl) hydrogen carbonate
CID 23216783
3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 19777538

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2,4,6-triiodobenzoate?
The IUPAC name of 3,5-diamino-2,4,6-triiodobenzoate (CID 18783410) is 3,5-diamino-2,4,6-triiodobenzoate.
What is the SMILES notation for 3,5-diamino-2,4,6-triiodobenzoate?
The canonical SMILES for 3,5-diamino-2,4,6-triiodobenzoate is Nc1c(I)c(N)c(I)c(C(=O)[O-])c1I.
What is the InChIKey of 3,5-diamino-2,4,6-triiodobenzoate?
The InChIKey is GOQCZMZLABPEME-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5I3N2O2/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11/h11-12H2,(H,13,14)/p-1.
What are the key properties of 3,5-diamino-2,4,6-triiodobenzoate?
3,5-diamino-2,4,6-triiodobenzoate has a molecular weight of 528.83 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2,4,6-triiodobenzoate is sourced from PubChem (CID 18783410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).