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

C22H36NO2+ — CID 101009957

IUPAC4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium
SMILESC=CCCCCCCCCC1COC(c2cc[n+](CCC)cc2)OC1
InChIInChI=1S/C22H36NO2/c1-3-5-6-7-8-9-10-11-12-20-18-24-22(25-19-20)21-13-16-23(15-4-2)17-14-21/h3,13-14,16-17,20,22H,1,4-12,15,18-19H2,2H3/q+1
InChIKeyQYDZUQMXDUSDKY-UHFFFAOYSA-N
MW346.54 g/mol
LogP5.35
Rot. Bonds12

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

4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium (PubChem CID 101009957) has the molecular formula C22H36NO2+ and a molecular weight of 346.54 g/mol. Its IUPAC name is 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium.

Molecular Properties

Compound Name4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium
PubChem CID101009957
Molecular FormulaC22H36NO2+
Molecular Weight346.54 g/mol
Exact Mass346.27
IUPAC Name4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium
SMILESC=CCCCCCCCCC1COC(c2cc[n+](CCC)cc2)OC1
InChIInChI=1S/C22H36NO2/c1-3-5-6-7-8-9-10-11-12-20-18-24-22(25-19-20)21-13-16-23(15-4-2)17-14-21/h3,13-14,16-17,20,22H,1,4-12,15,18-19H2,2H3/q+1
InChIKeyQYDZUQMXDUSDKY-UHFFFAOYSA-N
XLogP5.35
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.35
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

4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium
CID 101009955
5-hex-5-enyl-2-[4-(4-methylphenyl)phenyl]-1,3-dioxane
CID 59498812
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
1-ethyl-4-(5-prop-2-enyl-1,3-dioxan-2-yl)pyridin-1-ium
CID 118485230
2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane
CID 19834759
5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane
CID 18645079
5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane
CID 19834815
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
CID 19834757
6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate
CID 101009950
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
CID 19834752
2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine
CID 19821380
5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane
CID 139719136

Frequently Asked Questions

What is the IUPAC name of 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium?
The IUPAC name of 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium (CID 101009957) is 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium.
What is the SMILES notation for 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium?
The canonical SMILES for 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium is C=CCCCCCCCCC1COC(c2cc[n+](CCC)cc2)OC1.
What is the InChIKey of 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium?
The InChIKey is QYDZUQMXDUSDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36NO2/c1-3-5-6-7-8-9-10-11-12-20-18-24-22(25-19-20)21-13-16-23(15-4-2)17-14-21/h3,13-14,16-17,20,22H,1,4-12,15,18-19H2,2H3/q+1.
What are the key properties of 4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium?
4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium has a molecular weight of 346.54 g/mol, XLogP of 5.35, 12 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-propylpyridin-1-ium is sourced from PubChem (CID 101009957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).