4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium

C20H32NO2+ — CID 101009955

IUPAC4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium
SMILESC=CCCCCCCCCC1COC(c2cc[n+](C)cc2)OC1
InChIInChI=1S/C20H32NO2/c1-3-4-5-6-7-8-9-10-11-18-16-22-20(23-17-18)19-12-14-21(2)15-13-19/h3,12-15,18,20H,1,4-11,16-17H2,2H3/q+1
InChIKeyUXHOIYOWNYSHCK-UHFFFAOYSA-N
MW318.48 g/mol
LogP4.48
Rot. Bonds10

About 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium

4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium (PubChem CID 101009955) has the molecular formula C20H32NO2+ and a molecular weight of 318.48 g/mol. Its IUPAC name is 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium
PubChem CID101009955
Molecular FormulaC20H32NO2+
Molecular Weight318.48 g/mol
Exact Mass318.24
IUPAC Name4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium
SMILESC=CCCCCCCCCC1COC(c2cc[n+](C)cc2)OC1
InChIInChI=1S/C20H32NO2/c1-3-4-5-6-7-8-9-10-11-18-16-22-20(23-17-18)19-12-14-21(2)15-13-19/h3,12-15,18,20H,1,4-11,16-17H2,2H3/q+1
InChIKeyUXHOIYOWNYSHCK-UHFFFAOYSA-N
XLogP4.48
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium?
The IUPAC name of 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium (CID 101009955) is 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium is C=CCCCCCCCCC1COC(c2cc[n+](C)cc2)OC1.
What is the InChIKey of 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium?
The InChIKey is UXHOIYOWNYSHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32NO2/c1-3-4-5-6-7-8-9-10-11-18-16-22-20(23-17-18)19-12-14-21(2)15-13-19/h3,12-15,18,20H,1,4-11,16-17H2,2H3/q+1.
What are the key properties of 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium?
4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium has a molecular weight of 318.48 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 101009955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).