1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane

C16H25ClN2+2 — CID 134884287

IUPAC1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC[N+]12CC[N+](Cc3ccc(CCl)cc3)(CC1)CC2
InChIInChI=1S/C16H25ClN2/c1-2-18-7-10-19(11-8-18,12-9-18)14-16-5-3-15(13-17)4-6-16/h3-6H,2,7-14H2,1H3/q+2
InChIKeyUGOMSYOEHZSDDS-UHFFFAOYSA-N
MW280.84 g/mol
LogP2.61
Rot. Bonds4

About 1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane

1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 134884287) has the molecular formula C16H25ClN2+2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID134884287
Molecular FormulaC16H25ClN2+2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC[N+]12CC[N+](Cc3ccc(CCl)cc3)(CC1)CC2
InChIInChI=1S/C16H25ClN2/c1-2-18-7-10-19(11-8-18,12-9-18)14-16-5-3-15(13-17)4-6-16/h3-6H,2,7-14H2,1H3/q+2
InChIKeyUGOMSYOEHZSDDS-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane (CID 134884287) is 1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane is CC[N+]12CC[N+](Cc3ccc(CCl)cc3)(CC1)CC2.
What is the InChIKey of 1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is UGOMSYOEHZSDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-2-18-7-10-19(11-8-18,12-9-18)14-16-5-3-15(13-17)4-6-16/h3-6H,2,7-14H2,1H3/q+2.
What are the key properties of 1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane?
1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 280.84 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)phenyl]methyl]-4-ethyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 134884287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).