1,1-didecylaziridin-1-ium

C22H46N+ — CID 87392693

IUPAC1,1-didecylaziridin-1-ium
SMILESCCCCCCCCCC[N+]1(CCCCCCCCCC)CC1
InChIInChI=1S/C22H46N/c1-3-5-7-9-11-13-15-17-19-23(21-22-23)20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3/q+1
InChIKeyLKHMHBWZSFDRGJ-UHFFFAOYSA-N
MW324.62 g/mol
LogP7.10
Rot. Bonds18

About 1,1-didecylaziridin-1-ium

1,1-didecylaziridin-1-ium (PubChem CID 87392693) has the molecular formula C22H46N+ and a molecular weight of 324.62 g/mol. Its IUPAC name is 1,1-didecylaziridin-1-ium.

Molecular Properties

Compound Name1,1-didecylaziridin-1-ium
PubChem CID87392693
Molecular FormulaC22H46N+
Molecular Weight324.62 g/mol
Exact Mass324.36
IUPAC Name1,1-didecylaziridin-1-ium
SMILESCCCCCCCCCC[N+]1(CCCCCCCCCC)CC1
InChIInChI=1S/C22H46N/c1-3-5-7-9-11-13-15-17-19-23(21-22-23)20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3/q+1
InChIKeyLKHMHBWZSFDRGJ-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.62
LogP ≤ 57.10
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_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide
CID 175685029
1-butyl-1-octylpyrrolidin-1-ium
CID 66835414
4-dodecyl-4-octylthiomorpholin-4-ium
CID 172718105

Frequently Asked Questions

What is the IUPAC name of 1,1-didecylaziridin-1-ium?
The IUPAC name of 1,1-didecylaziridin-1-ium (CID 87392693) is 1,1-didecylaziridin-1-ium.
What is the SMILES notation for 1,1-didecylaziridin-1-ium?
The canonical SMILES for 1,1-didecylaziridin-1-ium is CCCCCCCCCC[N+]1(CCCCCCCCCC)CC1.
What is the InChIKey of 1,1-didecylaziridin-1-ium?
The InChIKey is LKHMHBWZSFDRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N/c1-3-5-7-9-11-13-15-17-19-23(21-22-23)20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3/q+1.
What are the key properties of 1,1-didecylaziridin-1-ium?
1,1-didecylaziridin-1-ium has a molecular weight of 324.62 g/mol, XLogP of 7.10, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-didecylaziridin-1-ium is sourced from PubChem (CID 87392693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).