1-butyl-1,2-dimethylaziridin-1-ium

C8H18N+ — CID 123689120

IUPAC1-butyl-1,2-dimethylaziridin-1-ium
SMILESCCCC[N+]1(C)CC1C
InChIInChI=1S/C8H18N/c1-4-5-6-9(3)7-8(9)2/h8H,4-7H2,1-3H3/q+1
InChIKeyVWCTYEAZIDOKLY-UHFFFAOYSA-N
MW128.24 g/mol
LogP1.64
Rot. Bonds3

About 1-butyl-1,2-dimethylaziridin-1-ium

1-butyl-1,2-dimethylaziridin-1-ium (PubChem CID 123689120) has the molecular formula C8H18N+ and a molecular weight of 128.24 g/mol. Its IUPAC name is 1-butyl-1,2-dimethylaziridin-1-ium.

Molecular Properties

Compound Name1-butyl-1,2-dimethylaziridin-1-ium
PubChem CID123689120
Molecular FormulaC8H18N+
Molecular Weight128.24 g/mol
Exact Mass128.14
IUPAC Name1-butyl-1,2-dimethylaziridin-1-ium
SMILESCCCC[N+]1(C)CC1C
InChIInChI=1S/C8H18N/c1-4-5-6-9(3)7-8(9)2/h8H,4-7H2,1-3H3/q+1
InChIKeyVWCTYEAZIDOKLY-UHFFFAOYSA-N
XLogP1.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1,2-dimethylpiperidin-1-ium
CID 148751446
1,4-didodecyl-1,2,4,5-tetramethylpiperazine-1,4-diium;bis(2-hydroxypropanoate)
CID 24842390
1-butyl-1,2-dimethylpyrrolidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 161031580
1-hexyl-1,2-dimethylpiperidin-1-ium
CID 160754103
1-butyl-1,3-dimethylpiperidin-1-ium iodide
CID 66620336
4-butyl-3-ethyl-4-methylmorpholin-4-ium
CID 150541996
1-butyl-2-methyl-1-oxidopyrrolidin-1-ium
CID 166732413
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1,2-dimethyl-1-propylpiperidin-1-ium bromide
CID 66624879
1-butyl-1-azoniabicyclo[3.1.0]hexane
CID 134838404
1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
CID 88637841
1,2-dimethylcyclobutane;pentane
CID 142846915

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethylaziridin-1-ium?
The IUPAC name of 1-butyl-1,2-dimethylaziridin-1-ium (CID 123689120) is 1-butyl-1,2-dimethylaziridin-1-ium.
What is the SMILES notation for 1-butyl-1,2-dimethylaziridin-1-ium?
The canonical SMILES for 1-butyl-1,2-dimethylaziridin-1-ium is CCCC[N+]1(C)CC1C.
What is the InChIKey of 1-butyl-1,2-dimethylaziridin-1-ium?
The InChIKey is VWCTYEAZIDOKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N/c1-4-5-6-9(3)7-8(9)2/h8H,4-7H2,1-3H3/q+1.
What are the key properties of 1-butyl-1,2-dimethylaziridin-1-ium?
1-butyl-1,2-dimethylaziridin-1-ium has a molecular weight of 128.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethylaziridin-1-ium is sourced from PubChem (CID 123689120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).