2-ethyl-1,3-dimethylperimidin-3-ium

C15H17N2+ — CID 815395

IUPAC2-ethyl-1,3-dimethylperimidin-3-ium
SMILESCCC1=[N+](C)c2cccc3cccc(c23)N1C
InChIInChI=1S/C15H17N2/c1-4-14-16(2)12-9-5-7-11-8-6-10-13(15(11)12)17(14)3/h5-10H,4H2,1-3H3/q+1
InChIKeyXOMSYCDCRFEWJS-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.37
Rot. Bonds1

About 2-ethyl-1,3-dimethylperimidin-3-ium

2-ethyl-1,3-dimethylperimidin-3-ium (PubChem CID 815395) has the molecular formula C15H17N2+ and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-ethyl-1,3-dimethylperimidin-3-ium.

Molecular Properties

Compound Name2-ethyl-1,3-dimethylperimidin-3-ium
PubChem CID815395
Molecular FormulaC15H17N2+
Molecular Weight225.31 g/mol
Exact Mass225.14
IUPAC Name2-ethyl-1,3-dimethylperimidin-3-ium
SMILESCCC1=[N+](C)c2cccc3cccc(c23)N1C
InChIInChI=1S/C15H17N2/c1-4-14-16(2)12-9-5-7-11-8-6-10-13(15(11)12)17(14)3/h5-10H,4H2,1-3H3/q+1
InChIKeyXOMSYCDCRFEWJS-UHFFFAOYSA-N
XLogP3.37
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-dimethylperimidin-3-ium?
The IUPAC name of 2-ethyl-1,3-dimethylperimidin-3-ium (CID 815395) is 2-ethyl-1,3-dimethylperimidin-3-ium.
What is the SMILES notation for 2-ethyl-1,3-dimethylperimidin-3-ium?
The canonical SMILES for 2-ethyl-1,3-dimethylperimidin-3-ium is CCC1=[N+](C)c2cccc3cccc(c23)N1C.
What is the InChIKey of 2-ethyl-1,3-dimethylperimidin-3-ium?
The InChIKey is XOMSYCDCRFEWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2/c1-4-14-16(2)12-9-5-7-11-8-6-10-13(15(11)12)17(14)3/h5-10H,4H2,1-3H3/q+1.
What are the key properties of 2-ethyl-1,3-dimethylperimidin-3-ium?
2-ethyl-1,3-dimethylperimidin-3-ium has a molecular weight of 225.31 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dimethylperimidin-3-ium is sourced from PubChem (CID 815395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).