3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane

C10H20ClN4+ — CID 123901298

IUPAC3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane
SMILESC[N+]1(CC=CCCl)CN2CNCN(C2)C1
InChIInChI=1S/C10H20ClN4/c1-15(5-3-2-4-11)9-13-6-12-7-14(8-13)10-15/h2-3,12H,4-10H2,1H3/q+1
InChIKeyXSFWNVZJGRQYOC-UHFFFAOYSA-N
MW231.75 g/mol
LogP0.24
Rot. Bonds3

About 3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane

3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane (PubChem CID 123901298) has the molecular formula C10H20ClN4+ and a molecular weight of 231.75 g/mol. Its IUPAC name is 3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane
PubChem CID123901298
Molecular FormulaC10H20ClN4+
Molecular Weight231.75 g/mol
Exact Mass231.14
IUPAC Name3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane
SMILESC[N+]1(CC=CCCl)CN2CNCN(C2)C1
InChIInChI=1S/C10H20ClN4/c1-15(5-3-2-4-11)9-13-6-12-7-14(8-13)10-15/h2-3,12H,4-10H2,1H3/q+1
InChIKeyXSFWNVZJGRQYOC-UHFFFAOYSA-N
XLogP0.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane?
The IUPAC name of 3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane (CID 123901298) is 3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane is C[N+]1(CC=CCCl)CN2CNCN(C2)C1.
What is the InChIKey of 3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane?
The InChIKey is XSFWNVZJGRQYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClN4/c1-15(5-3-2-4-11)9-13-6-12-7-14(8-13)10-15/h2-3,12H,4-10H2,1H3/q+1.
What are the key properties of 3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane?
3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane has a molecular weight of 231.75 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane is sourced from PubChem (CID 123901298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).