1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium

C14H20NO2+ — CID 118485230

IUPAC1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium
SMILESC=CCC1COC(c2cc[n+](CC)cc2)OC1
InChIInChI=1S/C14H20NO2/c1-3-5-12-10-16-14(17-11-12)13-6-8-15(4-2)9-7-13/h3,6-9,12,14H,1,4-5,10-11H2,2H3/q+1
InChIKeyKMIFXFDLGCEFQQ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.23
Rot. Bonds4

About 1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium

1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium (PubChem CID 118485230) has the molecular formula C14H20NO2+ and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium
PubChem CID118485230
Molecular FormulaC14H20NO2+
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium
SMILESC=CCC1COC(c2cc[n+](CC)cc2)OC1
InChIInChI=1S/C14H20NO2/c1-3-5-12-10-16-14(17-11-12)13-6-8-15(4-2)9-7-13/h3,6-9,12,14H,1,4-5,10-11H2,2H3/q+1
InChIKeyKMIFXFDLGCEFQQ-UHFFFAOYSA-N
XLogP2.23
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium?
The IUPAC name of 1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium (CID 118485230) is 1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium.
What is the SMILES notation for 1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium?
The canonical SMILES for 1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium is C=CCC1COC(c2cc[n+](CC)cc2)OC1.
What is the InChIKey of 1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium?
The InChIKey is KMIFXFDLGCEFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO2/c1-3-5-12-10-16-14(17-11-12)13-6-8-15(4-2)9-7-13/h3,6-9,12,14H,1,4-5,10-11H2,2H3/q+1.
What are the key properties of 1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium?
1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium has a molecular weight of 234.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium is sourced from PubChem (CID 118485230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).