dimethylazanium;2,3,5-triiodobenzoate

C9H10I3NO2 — CID 28637

IUPACdimethylazanium;2,3,5-triiodobenzoate
SMILESC[NH2+]C.O=C([O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C7H3I3O2.C2H7N/c8-3-1-4(7(11)12)6(10)5(9)2-3;1-3-2/h1-2H,(H,11,12);3H,1-2H3
InChIKeyZHPOHJJDIBVQHS-UHFFFAOYSA-N
MW544.90 g/mol
LogP0.67
Rot. Bonds1

About dimethylazanium;2,3,5-triiodobenzoate

dimethylazanium;2,3,5-triiodobenzoate (PubChem CID 28637) has the molecular formula C9H10I3NO2 and a molecular weight of 544.90 g/mol. Its IUPAC name is dimethylazanium;2,3,5-triiodobenzoate.

Molecular Properties

Compound Namedimethylazanium;2,3,5-triiodobenzoate
PubChem CID28637
Molecular FormulaC9H10I3NO2
Molecular Weight544.90 g/mol
Exact Mass544.78
IUPAC Namedimethylazanium;2,3,5-triiodobenzoate
SMILESC[NH2+]C.O=C([O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C7H3I3O2.C2H7N/c8-3-1-4(7(11)12)6(10)5(9)2-3;1-3-2/h1-2H,(H,11,12);3H,1-2H3
InChIKeyZHPOHJJDIBVQHS-UHFFFAOYSA-N
XLogP0.67
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.90
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethylazanium;2,3,5-triiodobenzoate?
The IUPAC name of dimethylazanium;2,3,5-triiodobenzoate (CID 28637) is dimethylazanium;2,3,5-triiodobenzoate.
What is the SMILES notation for dimethylazanium;2,3,5-triiodobenzoate?
The canonical SMILES for dimethylazanium;2,3,5-triiodobenzoate is C[NH2+]C.O=C([O-])c1cc(I)cc(I)c1I.
What is the InChIKey of dimethylazanium;2,3,5-triiodobenzoate?
The InChIKey is ZHPOHJJDIBVQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3I3O2.C2H7N/c8-3-1-4(7(11)12)6(10)5(9)2-3;1-3-2/h1-2H,(H,11,12);3H,1-2H3.
What are the key properties of dimethylazanium;2,3,5-triiodobenzoate?
dimethylazanium;2,3,5-triiodobenzoate has a molecular weight of 544.90 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;2,3,5-triiodobenzoate is sourced from PubChem (CID 28637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).