1-dodecylpyrimidin-1-ium bromide

C16H29BrN2 — CID 18755939

IUPAC1-dodecylpyrimidin-1-ium bromide
SMILESCCCCCCCCCCCC[n+]1cccnc1.[Br-]
InChIInChI=1S/C16H29N2.BrH/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;1H/q+1;/p-1
InChIKeyXQOQIWOYSFZCFO-UHFFFAOYSA-M
MW329.33 g/mol
LogP1.29
Rot. Bonds11

About 1-dodecylpyrimidin-1-ium bromide

1-dodecylpyrimidin-1-ium bromide (PubChem CID 18755939) has the molecular formula C16H29BrN2 and a molecular weight of 329.33 g/mol. Its IUPAC name is 1-dodecylpyrimidin-1-ium bromide.

Molecular Properties

Compound Name1-dodecylpyrimidin-1-ium bromide
PubChem CID18755939
Molecular FormulaC16H29BrN2
Molecular Weight329.33 g/mol
Exact Mass328.15
IUPAC Name1-dodecylpyrimidin-1-ium bromide
SMILESCCCCCCCCCCCC[n+]1cccnc1.[Br-]
InChIInChI=1S/C16H29N2.BrH/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;1H/q+1;/p-1
InChIKeyXQOQIWOYSFZCFO-UHFFFAOYSA-M
XLogP1.29
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.29
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'}

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Related Compounds

1-dodecylpyrimidin-1-ium
CID 14157039
1-hexylpyrimidin-1-ium hexafluorophosphate
CID 164875355
1-hexadecylpyridin-1-ium;pyridine;hydrochloride
CID 174613453
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
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-tetradecylpyridin-1-ium;bromide;hydrobromide
CID 175324484
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
1-tridecylpyridin-1-ium iodide
CID 71429526

Frequently Asked Questions

What is the IUPAC name of 1-dodecylpyrimidin-1-ium bromide?
The IUPAC name of 1-dodecylpyrimidin-1-ium bromide (CID 18755939) is 1-dodecylpyrimidin-1-ium bromide.
What is the SMILES notation for 1-dodecylpyrimidin-1-ium bromide?
The canonical SMILES for 1-dodecylpyrimidin-1-ium bromide is CCCCCCCCCCCC[n+]1cccnc1.[Br-].
What is the InChIKey of 1-dodecylpyrimidin-1-ium bromide?
The InChIKey is XQOQIWOYSFZCFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H29N2.BrH/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;1H/q+1;/p-1.
What are the key properties of 1-dodecylpyrimidin-1-ium bromide?
1-dodecylpyrimidin-1-ium bromide has a molecular weight of 329.33 g/mol, XLogP of 1.29, 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 bromide is sourced from PubChem (CID 18755939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).