1-dodecylpyridin-1-ium;iodide;dihydroiodide

C17H32I3N — CID 173462449

IUPAC1-dodecylpyridin-1-ium;iodide;dihydroiodide
SMILESCCCCCCCCCCCC[n+]1ccccc1.I.I.[I-]
InChIInChI=1S/C17H30N.3HI/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;;/h11,13-14,16-17H,2-10,12,15H2,1H3;3*1H/q+1;;;/p-1
InChIKeyWBWLUFWRYNCNDS-UHFFFAOYSA-M
MW631.16 g/mol
LogP3.13
Rot. Bonds11

About 1-dodecylpyridin-1-ium;iodide;dihydroiodide

1-dodecylpyridin-1-ium;iodide;dihydroiodide (PubChem CID 173462449) has the molecular formula C17H32I3N and a molecular weight of 631.16 g/mol. Its IUPAC name is 1-dodecylpyridin-1-ium;iodide;dihydroiodide.

Molecular Properties

Compound Name1-dodecylpyridin-1-ium;iodide;dihydroiodide
PubChem CID173462449
Molecular FormulaC17H32I3N
Molecular Weight631.16 g/mol
Exact Mass630.97
IUPAC Name1-dodecylpyridin-1-ium;iodide;dihydroiodide
SMILESCCCCCCCCCCCC[n+]1ccccc1.I.I.[I-]
InChIInChI=1S/C17H30N.3HI/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;;/h11,13-14,16-17H,2-10,12,15H2,1H3;3*1H/q+1;;;/p-1
InChIKeyWBWLUFWRYNCNDS-UHFFFAOYSA-M
XLogP3.13
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.16
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-dodecylpyridin-1-ium;iodide;dihydroiodide 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-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894

Frequently Asked Questions

What is the IUPAC name of 1-dodecylpyridin-1-ium;iodide;dihydroiodide?
The IUPAC name of 1-dodecylpyridin-1-ium;iodide;dihydroiodide (CID 173462449) is 1-dodecylpyridin-1-ium;iodide;dihydroiodide.
What is the SMILES notation for 1-dodecylpyridin-1-ium;iodide;dihydroiodide?
The canonical SMILES for 1-dodecylpyridin-1-ium;iodide;dihydroiodide is CCCCCCCCCCCC[n+]1ccccc1.I.I.[I-].
What is the InChIKey of 1-dodecylpyridin-1-ium;iodide;dihydroiodide?
The InChIKey is WBWLUFWRYNCNDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30N.3HI/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;;/h11,13-14,16-17H,2-10,12,15H2,1H3;3*1H/q+1;;;/p-1.
What are the key properties of 1-dodecylpyridin-1-ium;iodide;dihydroiodide?
1-dodecylpyridin-1-ium;iodide;dihydroiodide has a molecular weight of 631.16 g/mol, XLogP of 3.13, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylpyridin-1-ium;iodide;dihydroiodide is sourced from PubChem (CID 173462449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).