1-(1,1-dimethoxybutyl)pyridin-1-ium iodide

C11H18INO2 — CID 174775829

IUPAC1-(1,1-dimethoxybutyl)pyridin-1-ium iodide
SMILESCCCC(OC)(OC)[n+]1ccccc1.[I-]
InChIInChI=1S/C11H18NO2.HI/c1-4-8-11(13-2,14-3)12-9-6-5-7-10-12;/h5-7,9-10H,4,8H2,1-3H3;1H/q+1;/p-1
InChIKeyQTTOFBAKARZYRK-UHFFFAOYSA-M
MW323.17 g/mol
LogP-1.32
Rot. Bonds5

About 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide

1-(1,1-dimethoxybutyl)pyridin-1-ium iodide (PubChem CID 174775829) has the molecular formula C11H18INO2 and a molecular weight of 323.17 g/mol. Its IUPAC name is 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide.

Molecular Properties

Compound Name1-(1,1-dimethoxybutyl)pyridin-1-ium iodide
PubChem CID174775829
Molecular FormulaC11H18INO2
Molecular Weight323.17 g/mol
Exact Mass323.04
IUPAC Name1-(1,1-dimethoxybutyl)pyridin-1-ium iodide
SMILESCCCC(OC)(OC)[n+]1ccccc1.[I-]
InChIInChI=1S/C11H18NO2.HI/c1-4-8-11(13-2,14-3)12-9-6-5-7-10-12;/h5-7,9-10H,4,8H2,1-3H3;1H/q+1;/p-1
InChIKeyQTTOFBAKARZYRK-UHFFFAOYSA-M
XLogP-1.32
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide 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

1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium
CID 69396951
bis[4,4-di(pyridin-1-ium-1-yl)heptyl] hydrogen phosphate
CID 88713235
1-(3-methylpentan-3-yl)pyridin-1-ium
CID 176778062
benzene;methoxymethane;propane
CID 91444865
CID 173037617
CID 173037617
2-(2-methoxyethylamino)-2-phenylpentanamide
CID 55084877
10-methoxy-10-propylicosane
CID 158279749
10-methoxy-10-propyltricosane
CID 159618690
CID 23287435
CID 23287435
benzene;decane;methoxymethane
CID 90906941
2-propylpentane-1,1,1,2-tetramine
CID 141463069
1-tridecylpyridin-1-ium iodide
CID 71429526

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide?
The IUPAC name of 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide (CID 174775829) is 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide.
What is the SMILES notation for 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide?
The canonical SMILES for 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide is CCCC(OC)(OC)[n+]1ccccc1.[I-].
What is the InChIKey of 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide?
The InChIKey is QTTOFBAKARZYRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18NO2.HI/c1-4-8-11(13-2,14-3)12-9-6-5-7-10-12;/h5-7,9-10H,4,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide?
1-(1,1-dimethoxybutyl)pyridin-1-ium iodide has a molecular weight of 323.17 g/mol, XLogP of -1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethoxybutyl)pyridin-1-ium iodide is sourced from PubChem (CID 174775829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).