1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane

C18H36N2+2 — CID 59129892

IUPAC1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC=CCCCCCCCCC[N+]12CC[N+](C)(CC1)CC2
InChIInChI=1S/C18H36N2/c1-3-4-5-6-7-8-9-10-11-12-20-16-13-19(2,14-17-20)15-18-20/h3H,1,4-18H2,2H3/q+2
InChIKeyIYDQHZFXMPEGFO-UHFFFAOYSA-N
MW280.50 g/mol
LogP3.58
Rot. Bonds10

About 1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane

1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 59129892) has the molecular formula C18H36N2+2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID59129892
Molecular FormulaC18H36N2+2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC=CCCCCCCCCC[N+]12CC[N+](C)(CC1)CC2
InChIInChI=1S/C18H36N2/c1-3-4-5-6-7-8-9-10-11-12-20-16-13-19(2,14-17-20)15-18-20/h3H,1,4-18H2,2H3/q+2
InChIKeyIYDQHZFXMPEGFO-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane (CID 59129892) is 1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane is C=CCCCCCCCCC[N+]12CC[N+](C)(CC1)CC2.
What is the InChIKey of 1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is IYDQHZFXMPEGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-3-4-5-6-7-8-9-10-11-12-20-16-13-19(2,14-17-20)15-18-20/h3H,1,4-18H2,2H3/q+2.
What are the key properties of 1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane?
1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 280.50 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-undec-10-enyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 59129892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).