4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium

C21H34NO2+ — CID 101100878

IUPAC4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium
SMILESCCCCCCCC/C=C/C1COC(c2cc[n+](CC)cc2)OC1
InChIInChI=1S/C21H34NO2/c1-3-5-6-7-8-9-10-11-12-19-17-23-21(24-18-19)20-13-15-22(4-2)16-14-20/h11-16,19,21H,3-10,17-18H2,1-2H3/q+1/b12-11+
InChIKeyMSHWZOZFDNISSN-VAWYXSNFSA-N
MW332.51 g/mol
LogP4.96
Rot. Bonds10

About 4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium

4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium (PubChem CID 101100878) has the molecular formula C21H34NO2+ and a molecular weight of 332.51 g/mol. Its IUPAC name is 4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium.

Molecular Properties

Compound Name4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium
PubChem CID101100878
Molecular FormulaC21H34NO2+
Molecular Weight332.51 g/mol
Exact Mass332.26
IUPAC Name4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium
SMILESCCCCCCCC/C=C/C1COC(c2cc[n+](CC)cc2)OC1
InChIInChI=1S/C21H34NO2/c1-3-5-6-7-8-9-10-11-12-19-17-23-21(24-18-19)20-13-15-22(4-2)16-14-20/h11-16,19,21H,3-10,17-18H2,1-2H3/q+1/b12-11+
InChIKeyMSHWZOZFDNISSN-VAWYXSNFSA-N
XLogP4.96
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.96
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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Related Compounds

5-pent-1-enyl-2-(4-propylphenyl)-1,3-dioxane
CID 54332797
1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium
CID 118485230
4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium
CID 101009957
1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium
CID 86294160
1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]pyridin-1-ium
CID 86294343
4-(5-decyl-1,3-oxathian-2-yl)-1-ethylpyridin-1-ium bromide
CID 139786316
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
non-1-enylcyclopentane
CID 86065492
1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium
CID 11444559
2-[(E)-undec-1-enyl]-1,3-dioxolane
CID 170873891
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane
CID 19019259

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium?
The IUPAC name of 4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium (CID 101100878) is 4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium.
What is the SMILES notation for 4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium?
The canonical SMILES for 4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium is CCCCCCCC/C=C/C1COC(c2cc[n+](CC)cc2)OC1.
What is the InChIKey of 4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium?
The InChIKey is MSHWZOZFDNISSN-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H34NO2/c1-3-5-6-7-8-9-10-11-12-19-17-23-21(24-18-19)20-13-15-22(4-2)16-14-20/h11-16,19,21H,3-10,17-18H2,1-2H3/q+1/b12-11+.
What are the key properties of 4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium?
4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium has a molecular weight of 332.51 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-dec-1-enyl]-1,3-dioxan-2-yl]-1-ethylpyridin-1-ium is sourced from PubChem (CID 101100878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).