pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)

C8H9Cl5NO3Sb — CID 134096240

IUPACpentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)
SMILESCCOC(=O)c1cc[n+](O[Sb-](Cl)(Cl)(Cl)(Cl)Cl)cc1
InChIInChI=1S/C8H9NO3.5ClH.Sb/c1-2-12-8(10)7-3-5-9(11)6-4-7;;;;;;/h3-6H,2H2,1H3;5*1H;/q;;;;;;+5/p-5
InChIKeyVNENOBIKDPOCQB-UHFFFAOYSA-I
MW466.19 g/mol
LogP3.11
Rot. Bonds4

About pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)

pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-) (PubChem CID 134096240) has the molecular formula C8H9Cl5NO3Sb and a molecular weight of 466.19 g/mol. Its IUPAC name is pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-).

Molecular Properties

Compound Namepentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)
PubChem CID134096240
Molecular FormulaC8H9Cl5NO3Sb
Molecular Weight466.19 g/mol
Exact Mass462.81
IUPAC Namepentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)
SMILESCCOC(=O)c1cc[n+](O[Sb-](Cl)(Cl)(Cl)(Cl)Cl)cc1
InChIInChI=1S/C8H9NO3.5ClH.Sb/c1-2-12-8(10)7-3-5-9(11)6-4-7;;;;;;/h3-6H,2H2,1H3;5*1H;/q;;;;;;+5/p-5
InChIKeyVNENOBIKDPOCQB-UHFFFAOYSA-I
XLogP3.11
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.19
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-) 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

ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 1-trimethylsilylpyridin-1-ium-4-carboxylate;hydrochloride
CID 126957330
ethyl 4-(dichloro-λ3-iodanyl)benzoate
CID 146169313
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 1-difluoroboranylpyridin-1-ium-4-carboxylate fluoride
CID 158323908
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl benzoate;toluene
CID 23150750
chloroethane;ethyl benzoate
CID 91175503
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)?
The IUPAC name of pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-) (CID 134096240) is pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-).
What is the SMILES notation for pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)?
The canonical SMILES for pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-) is CCOC(=O)c1cc[n+](O[Sb-](Cl)(Cl)(Cl)(Cl)Cl)cc1.
What is the InChIKey of pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)?
The InChIKey is VNENOBIKDPOCQB-UHFFFAOYSA-I. The full InChI is InChI=1S/C8H9NO3.5ClH.Sb/c1-2-12-8(10)7-3-5-9(11)6-4-7;;;;;;/h3-6H,2H2,1H3;5*1H;/q;;;;;;+5/p-5.
What are the key properties of pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)?
pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-) has a molecular weight of 466.19 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-) is sourced from PubChem (CID 134096240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).