1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium

C14H24NO2+ — CID 3845380

IUPAC1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium
SMILESCCOC(C[n+]1c(C)cc(C)cc1C)OCC
InChIInChI=1S/C14H24NO2/c1-6-16-14(17-7-2)10-15-12(4)8-11(3)9-13(15)5/h8-9,14H,6-7,10H2,1-5H3/q+1
InChIKeyHCCUGOGSBICXPR-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.30
Rot. Bonds6

About 1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium

1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium (PubChem CID 3845380) has the molecular formula C14H24NO2+ and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium
PubChem CID3845380
Molecular FormulaC14H24NO2+
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Name1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium
SMILESCCOC(C[n+]1c(C)cc(C)cc1C)OCC
InChIInChI=1S/C14H24NO2/c1-6-16-14(17-7-2)10-15-12(4)8-11(3)9-13(15)5/h8-9,14H,6-7,10H2,1-5H3/q+1
InChIKeyHCCUGOGSBICXPR-UHFFFAOYSA-N
XLogP2.30
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium?
The IUPAC name of 1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium (CID 3845380) is 1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium?
The canonical SMILES for 1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium is CCOC(C[n+]1c(C)cc(C)cc1C)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium?
The InChIKey is HCCUGOGSBICXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO2/c1-6-16-14(17-7-2)10-15-12(4)8-11(3)9-13(15)5/h8-9,14H,6-7,10H2,1-5H3/q+1.
What are the key properties of 1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium?
1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium has a molecular weight of 238.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-2,4,6-trimethylpyridin-1-ium is sourced from PubChem (CID 3845380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).