1-butyl-1-azoniabicyclo[3.1.0]hexane

C9H18N+ — CID 134838404

IUPAC1-butyl-1-azoniabicyclo[3.1.0]hexane
SMILESCCCC[N+]12CCCC1C2
InChIInChI=1S/C9H18N/c1-2-3-6-10-7-4-5-9(10)8-10/h9H,2-8H2,1H3/q+1
InChIKeyISMUHNYADNPYHR-UHFFFAOYSA-N
MW140.25 g/mol
LogP1.78
Rot. Bonds3

About 1-butyl-1-azoniabicyclo[3.1.0]hexane

1-butyl-1-azoniabicyclo[3.1.0]hexane (PubChem CID 134838404) has the molecular formula C9H18N+ and a molecular weight of 140.25 g/mol. Its IUPAC name is 1-butyl-1-azoniabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-butyl-1-azoniabicyclo[3.1.0]hexane
PubChem CID134838404
Molecular FormulaC9H18N+
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Name1-butyl-1-azoniabicyclo[3.1.0]hexane
SMILESCCCC[N+]12CCCC1C2
InChIInChI=1S/C9H18N/c1-2-3-6-10-7-4-5-9(10)8-10/h9H,2-8H2,1H3/q+1
InChIKeyISMUHNYADNPYHR-UHFFFAOYSA-N
XLogP1.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 51.78
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-cyclopentylpyrrolidin-1-ium hydroxide
CID 22995148
1-butyl-1-cyclohexylpyrrolidin-1-ium iodide
CID 22995118
1-propyl-1-azoniabicyclo[2.1.0]pentane
CID 146976425
(4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane
CID 163464108
1-butyl-1,3-dimethylpiperidin-1-ium iodide
CID 66620336
(3aR,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573300
(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573301
1-butyl-2-methyl-1-oxidopyrrolidin-1-ium
CID 166732413
1-butyl-4-cyclohexyl-1-hydroxypiperidin-1-ium;hydrochloride
CID 21119340
(3aS,7aR)-2-decyl-2-hexadecyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573317
(4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride
CID 131883004
1-butyl-1-azoniabicyclo[2.2.2]octane bromide
CID 71437460

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-azoniabicyclo[3.1.0]hexane?
The IUPAC name of 1-butyl-1-azoniabicyclo[3.1.0]hexane (CID 134838404) is 1-butyl-1-azoniabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-butyl-1-azoniabicyclo[3.1.0]hexane?
The canonical SMILES for 1-butyl-1-azoniabicyclo[3.1.0]hexane is CCCC[N+]12CCCC1C2.
What is the InChIKey of 1-butyl-1-azoniabicyclo[3.1.0]hexane?
The InChIKey is ISMUHNYADNPYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N/c1-2-3-6-10-7-4-5-9(10)8-10/h9H,2-8H2,1H3/q+1.
What are the key properties of 1-butyl-1-azoniabicyclo[3.1.0]hexane?
1-butyl-1-azoniabicyclo[3.1.0]hexane has a molecular weight of 140.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-azoniabicyclo[3.1.0]hexane is sourced from PubChem (CID 134838404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).