1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane

C17H36N2+2 — CID 123778712

IUPAC1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCCCCC[N+]12CC[N+](CCCCC)(CC1)CC2
InChIInChI=1S/C17H36N2/c1-3-5-7-9-11-19-15-12-18(13-16-19,14-17-19)10-8-6-4-2/h3-17H2,1-2H3/q+2
InChIKeyYPSKMFWUTGOPQP-UHFFFAOYSA-N
MW268.49 g/mol
LogP3.42
Rot. Bonds9

About 1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane

1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 123778712) has the molecular formula C17H36N2+2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID123778712
Molecular FormulaC17H36N2+2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Name1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCCCCC[N+]12CC[N+](CCCCC)(CC1)CC2
InChIInChI=1S/C17H36N2/c1-3-5-7-9-11-19-15-12-18(13-16-19,14-17-19)10-8-6-4-2/h3-17H2,1-2H3/q+2
InChIKeyYPSKMFWUTGOPQP-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 53.42
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-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane (CID 123778712) is 1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane is CCCCCC[N+]12CC[N+](CCCCC)(CC1)CC2.
What is the InChIKey of 1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is YPSKMFWUTGOPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2/c1-3-5-7-9-11-19-15-12-18(13-16-19,14-17-19)10-8-6-4-2/h3-17H2,1-2H3/q+2.
What are the key properties of 1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane?
1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 268.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-pentyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 123778712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).