1,5-diethyl-1,4-dimethylazocan-1-ium

C13H28N+ — CID 123225609

IUPAC1,5-diethyl-1,4-dimethylazocan-1-ium
SMILESCCC1CCC[N+](C)(CC)CCC1C
InChIInChI=1S/C13H28N/c1-5-13-8-7-10-14(4,6-2)11-9-12(13)3/h12-13H,5-11H2,1-4H3/q+1
InChIKeyXYWPZXUDSBYZIX-UHFFFAOYSA-N
MW198.37 g/mol
LogP3.30
Rot. Bonds2

About 1,5-diethyl-1,4-dimethylazocan-1-ium

1,5-diethyl-1,4-dimethylazocan-1-ium (PubChem CID 123225609) has the molecular formula C13H28N+ and a molecular weight of 198.37 g/mol. Its IUPAC name is 1,5-diethyl-1,4-dimethylazocan-1-ium.

Molecular Properties

Compound Name1,5-diethyl-1,4-dimethylazocan-1-ium
PubChem CID123225609
Molecular FormulaC13H28N+
Molecular Weight198.37 g/mol
Exact Mass198.22
IUPAC Name1,5-diethyl-1,4-dimethylazocan-1-ium
SMILESCCC1CCC[N+](C)(CC)CCC1C
InChIInChI=1S/C13H28N/c1-5-13-8-7-10-14(4,6-2)11-9-12(13)3/h12-13H,5-11H2,1-4H3/q+1
InChIKeyXYWPZXUDSBYZIX-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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ethane;trans-(1S,2R)-1-ethyl-2-methylcyclohexane
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1,2,16-triethyl-15-methylcyclopentatriacontane
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1-ethyl-1-methylpyrrolidin-1-ium;hydrofluoride
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trans-(1R,2S)-1-ethyl-2-methylcyclobutane
CID 59954453
1-ethyl-1-methylpyrrolidin-1-ium fluoride
CID 67241835
carbanide;cyclopentane;ethane;1-ethyl-2-methylcyclopentane;iron(2+)
CID 162283607
1-ethyl-1-methylazepan-1-ium iodide
CID 134896508
azane;ethane;1-ethyl-2-methylcyclobutane
CID 142223483
1-ethyl-1-methylpyrrolidin-1-ium cyanide
CID 87321846
1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane
CID 54262537
CID 160611346
CID 160611346

Frequently Asked Questions

What is the IUPAC name of 1,5-diethyl-1,4-dimethylazocan-1-ium?
The IUPAC name of 1,5-diethyl-1,4-dimethylazocan-1-ium (CID 123225609) is 1,5-diethyl-1,4-dimethylazocan-1-ium.
What is the SMILES notation for 1,5-diethyl-1,4-dimethylazocan-1-ium?
The canonical SMILES for 1,5-diethyl-1,4-dimethylazocan-1-ium is CCC1CCC[N+](C)(CC)CCC1C.
What is the InChIKey of 1,5-diethyl-1,4-dimethylazocan-1-ium?
The InChIKey is XYWPZXUDSBYZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N/c1-5-13-8-7-10-14(4,6-2)11-9-12(13)3/h12-13H,5-11H2,1-4H3/q+1.
What are the key properties of 1,5-diethyl-1,4-dimethylazocan-1-ium?
1,5-diethyl-1,4-dimethylazocan-1-ium has a molecular weight of 198.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-1,4-dimethylazocan-1-ium is sourced from PubChem (CID 123225609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).