1-ethyl-3-octyl-2H-pyrimidin-3-ium

C14H27N2+ — CID 68980714

IUPAC1-ethyl-3-octyl-2H-pyrimidin-3-ium
SMILESCCCCCCCC[N+]1=CC=CN(CC)C1
InChIInChI=1S/C14H27N2/c1-3-5-6-7-8-9-11-16-13-10-12-15(4-2)14-16/h10,12-13H,3-9,11,14H2,1-2H3/q+1
InChIKeyZXGFQVXHLITNTF-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.24
Rot. Bonds8

About 1-ethyl-3-octyl-2H-pyrimidin-3-ium

1-ethyl-3-octyl-2H-pyrimidin-3-ium (PubChem CID 68980714) has the molecular formula C14H27N2+ and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-ethyl-3-octyl-2H-pyrimidin-3-ium.

Molecular Properties

Compound Name1-ethyl-3-octyl-2H-pyrimidin-3-ium
PubChem CID68980714
Molecular FormulaC14H27N2+
Molecular Weight223.38 g/mol
Exact Mass223.22
IUPAC Name1-ethyl-3-octyl-2H-pyrimidin-3-ium
SMILESCCCCCCCC[N+]1=CC=CN(CC)C1
InChIInChI=1S/C14H27N2/c1-3-5-6-7-8-9-11-16-13-10-12-15(4-2)14-16/h10,12-13H,3-9,11,14H2,1-2H3/q+1
InChIKeyZXGFQVXHLITNTF-UHFFFAOYSA-N
XLogP3.24
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.24
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-ethyl-3-propyl-2H-pyrimidin-3-ium
CID 68984249
1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide
CID 67791889
1,3-didodecyl-4,5-dihydroimidazol-1-ium
CID 91234193
1-decyl-3-ethyl-2H-imidazole
CID 19864130
1-ethyl-3-hexyl-2H-imidazole;hydrobromide
CID 173078365
1-ethyl-3-octyl-2H-imidazole;hydroiodide
CID 173446352
3-dodecyl-4,5-dihydro-1H-imidazol-3-ium
CID 18981726
1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium
CID 175583479
1-octyl-2H-pyridine;hydrochloride
CID 69369892
1-hexyl-2H-pyridine;hydrochloride
CID 141192021
3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride
CID 70272813
1-heptyl-3-nonyl-2H-imidazole
CID 69393199

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-octyl-2H-pyrimidin-3-ium?
The IUPAC name of 1-ethyl-3-octyl-2H-pyrimidin-3-ium (CID 68980714) is 1-ethyl-3-octyl-2H-pyrimidin-3-ium.
What is the SMILES notation for 1-ethyl-3-octyl-2H-pyrimidin-3-ium?
The canonical SMILES for 1-ethyl-3-octyl-2H-pyrimidin-3-ium is CCCCCCCC[N+]1=CC=CN(CC)C1.
What is the InChIKey of 1-ethyl-3-octyl-2H-pyrimidin-3-ium?
The InChIKey is ZXGFQVXHLITNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2/c1-3-5-6-7-8-9-11-16-13-10-12-15(4-2)14-16/h10,12-13H,3-9,11,14H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-octyl-2H-pyrimidin-3-ium?
1-ethyl-3-octyl-2H-pyrimidin-3-ium has a molecular weight of 223.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-octyl-2H-pyrimidin-3-ium is sourced from PubChem (CID 68980714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).