1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride

C10H21ClN2 — CID 24750239

IUPAC1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
SMILESCCCC[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C10H21N2.ClH/c1-2-3-7-12-8-4-11(5-9-12)6-10-12;/h2-10H2,1H3;1H/q+1;/p-1
InChIKeyVHVAXQIYNVSQTI-UHFFFAOYSA-M
MW204.74 g/mol
LogP-2.06
Rot. Bonds3

About 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride

1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride (PubChem CID 24750239) has the molecular formula C10H21ClN2 and a molecular weight of 204.74 g/mol. Its IUPAC name is 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride.

Molecular Properties

Compound Name1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
PubChem CID24750239
Molecular FormulaC10H21ClN2
Molecular Weight204.74 g/mol
Exact Mass204.14
IUPAC Name1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
SMILESCCCC[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C10H21N2.ClH/c1-2-3-7-12-8-4-11(5-9-12)6-10-12;/h2-10H2,1H3;1H/q+1;/p-1
InChIKeyVHVAXQIYNVSQTI-UHFFFAOYSA-M
XLogP-2.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The IUPAC name of 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride (CID 24750239) is 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride.
What is the SMILES notation for 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The canonical SMILES for 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride is CCCC[N+]12CCN(CC1)CC2.[Cl-].
What is the InChIKey of 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The InChIKey is VHVAXQIYNVSQTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21N2.ClH/c1-2-3-7-12-8-4-11(5-9-12)6-10-12;/h2-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride has a molecular weight of 204.74 g/mol, XLogP of -2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride is sourced from PubChem (CID 24750239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).