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

C9H18ClN4+ — CID 123656099

IUPAC3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane
SMILESC[N+]1(CC=CCl)CN2CNCN(C2)C1
InChIInChI=1S/C9H18ClN4/c1-14(4-2-3-10)8-12-5-11-6-13(7-12)9-14/h2-3,11H,4-9H2,1H3/q+1
InChIKeyZKGPAJCBWXJHAL-UHFFFAOYSA-N
MW217.72 g/mol
LogP0.19
Rot. Bonds2

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

3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane (PubChem CID 123656099) has the molecular formula C9H18ClN4+ and a molecular weight of 217.72 g/mol. Its IUPAC name is 3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane
PubChem CID123656099
Molecular FormulaC9H18ClN4+
Molecular Weight217.72 g/mol
Exact Mass217.12
IUPAC Name3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane
SMILESC[N+]1(CC=CCl)CN2CNCN(C2)C1
InChIInChI=1S/C9H18ClN4/c1-14(4-2-3-10)8-12-5-11-6-13(7-12)9-14/h2-3,11H,4-9H2,1H3/q+1
InChIKeyZKGPAJCBWXJHAL-UHFFFAOYSA-N
XLogP0.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane?
The IUPAC name of 3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane (CID 123656099) is 3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane is C[N+]1(CC=CCl)CN2CNCN(C2)C1.
What is the InChIKey of 3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane?
The InChIKey is ZKGPAJCBWXJHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN4/c1-14(4-2-3-10)8-12-5-11-6-13(7-12)9-14/h2-3,11H,4-9H2,1H3/q+1.
What are the key properties of 3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane?
3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane has a molecular weight of 217.72 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroprop-2-enyl)-3-methyl-1,5,7-triaza-3-azoniabicyclo[3.3.1]nonane is sourced from PubChem (CID 123656099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).