1-dodecylpyrimidin-1-ium

C16H29N2+ — CID 14157039

IUPAC1-dodecylpyrimidin-1-ium
SMILESCCCCCCCCCCCC[n+]1cccnc1
InChIInChI=1S/C16H29N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-17-16-18/h12-13,15-16H,2-11,14H2,1H3/q+1
InChIKeyWVWAXWBSUNAMTA-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.29
Rot. Bonds11

About 1-dodecylpyrimidin-1-ium

1-dodecylpyrimidin-1-ium (PubChem CID 14157039) has the molecular formula C16H29N2+ and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-dodecylpyrimidin-1-ium.

Molecular Properties

Compound Name1-dodecylpyrimidin-1-ium
PubChem CID14157039
Molecular FormulaC16H29N2+
Molecular Weight249.42 g/mol
Exact Mass249.23
IUPAC Name1-dodecylpyrimidin-1-ium
SMILESCCCCCCCCCCCC[n+]1cccnc1
InChIInChI=1S/C16H29N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-17-16-18/h12-13,15-16H,2-11,14H2,1H3/q+1
InChIKeyWVWAXWBSUNAMTA-UHFFFAOYSA-N
XLogP4.29
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-dodecylpyrimidin-1-ium 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-dodecylpyrimidin-1-ium bromide
CID 18755939
1-hexylpyrimidin-1-ium hexafluorophosphate
CID 164875355
1-hexadecylpyridin-1-ium;pyridine;hydrochloride
CID 174613453
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914

Frequently Asked Questions

What is the IUPAC name of 1-dodecylpyrimidin-1-ium?
The IUPAC name of 1-dodecylpyrimidin-1-ium (CID 14157039) is 1-dodecylpyrimidin-1-ium.
What is the SMILES notation for 1-dodecylpyrimidin-1-ium?
The canonical SMILES for 1-dodecylpyrimidin-1-ium is CCCCCCCCCCCC[n+]1cccnc1.
What is the InChIKey of 1-dodecylpyrimidin-1-ium?
The InChIKey is WVWAXWBSUNAMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-17-16-18/h12-13,15-16H,2-11,14H2,1H3/q+1.
What are the key properties of 1-dodecylpyrimidin-1-ium?
1-dodecylpyrimidin-1-ium has a molecular weight of 249.42 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylpyrimidin-1-ium is sourced from PubChem (CID 14157039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).