dimethylazanium;2,3,6-trichlorobenzoate

C9H10Cl3NO2 — CID 18905

IUPACdimethylazanium;2,3,6-trichlorobenzoate
SMILESC[NH2+]C.O=C([O-])c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C7H3Cl3O2.C2H7N/c8-3-1-2-4(9)6(10)5(3)7(11)12;1-3-2/h1-2H,(H,11,12);3H,1-2H3
InChIKeyQSFRJEUITMJQCX-UHFFFAOYSA-N
MW270.54 g/mol
LogP0.82
Rot. Bonds1

About dimethylazanium;2,3,6-trichlorobenzoate

dimethylazanium;2,3,6-trichlorobenzoate (PubChem CID 18905) has the molecular formula C9H10Cl3NO2 and a molecular weight of 270.54 g/mol. Its IUPAC name is dimethylazanium;2,3,6-trichlorobenzoate.

Molecular Properties

Compound Namedimethylazanium;2,3,6-trichlorobenzoate
PubChem CID18905
Molecular FormulaC9H10Cl3NO2
Molecular Weight270.54 g/mol
Exact Mass268.98
IUPAC Namedimethylazanium;2,3,6-trichlorobenzoate
SMILESC[NH2+]C.O=C([O-])c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C7H3Cl3O2.C2H7N/c8-3-1-2-4(9)6(10)5(3)7(11)12;1-3-2/h1-2H,(H,11,12);3H,1-2H3
InChIKeyQSFRJEUITMJQCX-UHFFFAOYSA-N
XLogP0.82
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.54
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dimethylazanium;2,3,6-trichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,6-Trichlorobenzoic acid
CID 5759
2,3,6-TBA-sodium
CID 23669616
Benzoic acid, 2,3,6-trichloro-, ethyl ester
CID 52199765
Zobar
CID 6451254
Benzoic acid, 2,3,5-trichloro-, sodium salt (1:1)
CID 165364317
Methyl 2,3,5,6-tetrachlorobenzoate
CID 286730
Methyl 2,3,6-trichlorobenzoate
CID 610661
2,3,6-Trichlorophenylacetic acid dimethylamine salt
CID 62255
Dimethylamine 2,3,5,6-tetrachlorobenzoate
CID 13932366
Lithium 2,3,6-trichlorobenzoate
CID 23662438
Potassium 2,3,6-trichlorobenzoate
CID 23686428
Sodium 2,3,5,6-tetrachlorobenzoate
CID 119025808

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;2,3,6-trichlorobenzoate?
The IUPAC name of dimethylazanium;2,3,6-trichlorobenzoate (CID 18905) is dimethylazanium;2,3,6-trichlorobenzoate.
What is the SMILES notation for dimethylazanium;2,3,6-trichlorobenzoate?
The canonical SMILES for dimethylazanium;2,3,6-trichlorobenzoate is C[NH2+]C.O=C([O-])c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of dimethylazanium;2,3,6-trichlorobenzoate?
The InChIKey is QSFRJEUITMJQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O2.C2H7N/c8-3-1-2-4(9)6(10)5(3)7(11)12;1-3-2/h1-2H,(H,11,12);3H,1-2H3.
What are the key properties of dimethylazanium;2,3,6-trichlorobenzoate?
dimethylazanium;2,3,6-trichlorobenzoate has a molecular weight of 270.54 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;2,3,6-trichlorobenzoate is sourced from PubChem (CID 18905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).