(1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride

C13H22ClN — CID 11736309

IUPAC(1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride
SMILESC=CC[NH+]1CC[C@@H]2CCC[C@@]1(C=C)C2.[Cl-]
InChIInChI=1S/C13H21N.ClH/c1-3-9-14-10-7-12-6-5-8-13(14,4-2)11-12;/h3-4,12H,1-2,5-11H2;1H/t12-,13-;/m0./s1
InChIKeyRNURSTICFLDXAB-QNTKWALQSA-N
MW227.78 g/mol
LogP-1.42
Rot. Bonds3

About (1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride

(1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride (PubChem CID 11736309) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is (1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride.

Molecular Properties

Compound Name(1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride
PubChem CID11736309
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name(1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride
SMILESC=CC[NH+]1CC[C@@H]2CCC[C@@]1(C=C)C2.[Cl-]
InChIInChI=1S/C13H21N.ClH/c1-3-9-14-10-7-12-6-5-8-13(14,4-2)11-12;/h3-4,12H,1-2,5-11H2;1H/t12-,13-;/m0./s1
InChIKeyRNURSTICFLDXAB-QNTKWALQSA-N
XLogP-1.42
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride?
The IUPAC name of (1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride (CID 11736309) is (1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride.
What is the SMILES notation for (1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride?
The canonical SMILES for (1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride is C=CC[NH+]1CC[C@@H]2CCC[C@@]1(C=C)C2.[Cl-].
What is the InChIKey of (1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride?
The InChIKey is RNURSTICFLDXAB-QNTKWALQSA-N. The full InChI is InChI=1S/C13H21N.ClH/c1-3-9-14-10-7-12-6-5-8-13(14,4-2)11-12;/h3-4,12H,1-2,5-11H2;1H/t12-,13-;/m0./s1.
What are the key properties of (1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride?
(1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride has a molecular weight of 227.78 g/mol, XLogP of -1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane chloride is sourced from PubChem (CID 11736309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).