1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane

C16H34N2+2 — CID 118067030

IUPAC1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCCCCC[N+]12CC[N+](C(C)(C)C)(CC1)CC2
InChIInChI=1S/C16H34N2/c1-5-6-7-8-9-17-10-13-18(14-11-17,15-12-17)16(2,3)4/h5-15H2,1-4H3/q+2
InChIKeyWDMZBRRIAOGCMR-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.03
Rot. Bonds5

About 1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane

1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 118067030) has the molecular formula C16H34N2+2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID118067030
Molecular FormulaC16H34N2+2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCCCCC[N+]12CC[N+](C(C)(C)C)(CC1)CC2
InChIInChI=1S/C16H34N2/c1-5-6-7-8-9-17-10-13-18(14-11-17,15-12-17)16(2,3)4/h5-15H2,1-4H3/q+2
InChIKeyWDMZBRRIAOGCMR-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane (CID 118067030) is 1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane is CCCCCC[N+]12CC[N+](C(C)(C)C)(CC1)CC2.
What is the InChIKey of 1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is WDMZBRRIAOGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-5-6-7-8-9-17-10-13-18(14-11-17,15-12-17)16(2,3)4/h5-15H2,1-4H3/q+2.
What are the key properties of 1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane?
1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 254.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-hexyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 118067030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).