1-ethyl-1,4,4-trimethylpyrimidin-1-ium

C9H17N2+ — CID 123853967

IUPAC1-ethyl-1,4,4-trimethylpyrimidin-1-ium
SMILESCC[N+]1(C)C=CC(C)(C)N=C1
InChIInChI=1S/C9H17N2/c1-5-11(4)7-6-9(2,3)10-8-11/h6-8H,5H2,1-4H3/q+1
InChIKeyUEDTXTZYOTYXSL-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.79
Rot. Bonds1

About 1-ethyl-1,4,4-trimethylpyrimidin-1-ium

1-ethyl-1,4,4-trimethylpyrimidin-1-ium (PubChem CID 123853967) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 1-ethyl-1,4,4-trimethylpyrimidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1,4,4-trimethylpyrimidin-1-ium
PubChem CID123853967
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name1-ethyl-1,4,4-trimethylpyrimidin-1-ium
SMILESCC[N+]1(C)C=CC(C)(C)N=C1
InChIInChI=1S/C9H17N2/c1-5-11(4)7-6-9(2,3)10-8-11/h6-8H,5H2,1-4H3/q+1
InChIKeyUEDTXTZYOTYXSL-UHFFFAOYSA-N
XLogP1.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,4,4-trimethylpyrimidin-1-ium?
The IUPAC name of 1-ethyl-1,4,4-trimethylpyrimidin-1-ium (CID 123853967) is 1-ethyl-1,4,4-trimethylpyrimidin-1-ium.
What is the SMILES notation for 1-ethyl-1,4,4-trimethylpyrimidin-1-ium?
The canonical SMILES for 1-ethyl-1,4,4-trimethylpyrimidin-1-ium is CC[N+]1(C)C=CC(C)(C)N=C1.
What is the InChIKey of 1-ethyl-1,4,4-trimethylpyrimidin-1-ium?
The InChIKey is UEDTXTZYOTYXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2/c1-5-11(4)7-6-9(2,3)10-8-11/h6-8H,5H2,1-4H3/q+1.
What are the key properties of 1-ethyl-1,4,4-trimethylpyrimidin-1-ium?
1-ethyl-1,4,4-trimethylpyrimidin-1-ium has a molecular weight of 153.25 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,4,4-trimethylpyrimidin-1-ium is sourced from PubChem (CID 123853967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).