3,5-didodecyl-1-ethylpyridin-1-ium

C31H58N+ — CID 69391702

IUPAC3,5-didodecyl-1-ethylpyridin-1-ium
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c[n+](CC)c1
InChIInChI=1S/C31H58N/c1-4-7-9-11-13-15-17-19-21-23-25-30-27-31(29-32(6-3)28-30)26-24-22-20-18-16-14-12-10-8-5-2/h27-29H,4-26H2,1-3H3/q+1
InChIKeyLBRFBKWGKBBVJT-UHFFFAOYSA-N
MW444.81 g/mol
LogP9.92
Rot. Bonds23

About 3,5-didodecyl-1-ethylpyridin-1-ium

3,5-didodecyl-1-ethylpyridin-1-ium (PubChem CID 69391702) has the molecular formula C31H58N+ and a molecular weight of 444.81 g/mol. Its IUPAC name is 3,5-didodecyl-1-ethylpyridin-1-ium.

Molecular Properties

Compound Name3,5-didodecyl-1-ethylpyridin-1-ium
PubChem CID69391702
Molecular FormulaC31H58N+
Molecular Weight444.81 g/mol
Exact Mass444.46
IUPAC Name3,5-didodecyl-1-ethylpyridin-1-ium
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c[n+](CC)c1
InChIInChI=1S/C31H58N/c1-4-7-9-11-13-15-17-19-21-23-25-30-27-31(29-32(6-3)28-30)26-24-22-20-18-16-14-12-10-8-5-2/h27-29H,4-26H2,1-3H3/q+1
InChIKeyLBRFBKWGKBBVJT-UHFFFAOYSA-N
XLogP9.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,5-diheptyl-1-nonadecylpyridin-1-ium
CID 69395824
1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
CID 69395325
3,5-didecyl-1-heptadecylpyridin-1-ium
CID 154159083
3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
CID 154158028
1-heptadecyl-3,5-dipropylpyridin-1-ium
CID 69388457
1-ethyl-3-hexylpyridin-1-ium
CID 69392569
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
3,5-didecyl-1-propan-2-ylpyridin-1-ium
CID 69395739
1-propan-2-yl-3,5-di(tridecyl)pyridin-1-ium
CID 69387084
3,5-didodecyl-1-propan-2-ylpyridin-1-ium
CID 69388859
1-ethyl-4-nonadecylpyridin-1-ium
CID 69394925
1-butyl-3,5-dipropylpyridin-1-ium
CID 69395141

Frequently Asked Questions

What is the IUPAC name of 3,5-didodecyl-1-ethylpyridin-1-ium?
The IUPAC name of 3,5-didodecyl-1-ethylpyridin-1-ium (CID 69391702) is 3,5-didodecyl-1-ethylpyridin-1-ium.
What is the SMILES notation for 3,5-didodecyl-1-ethylpyridin-1-ium?
The canonical SMILES for 3,5-didodecyl-1-ethylpyridin-1-ium is CCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c[n+](CC)c1.
What is the InChIKey of 3,5-didodecyl-1-ethylpyridin-1-ium?
The InChIKey is LBRFBKWGKBBVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N/c1-4-7-9-11-13-15-17-19-21-23-25-30-27-31(29-32(6-3)28-30)26-24-22-20-18-16-14-12-10-8-5-2/h27-29H,4-26H2,1-3H3/q+1.
What are the key properties of 3,5-didodecyl-1-ethylpyridin-1-ium?
3,5-didodecyl-1-ethylpyridin-1-ium has a molecular weight of 444.81 g/mol, XLogP of 9.92, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-didodecyl-1-ethylpyridin-1-ium is sourced from PubChem (CID 69391702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).