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

C13H22N+ — CID 146162197

IUPAC(1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane
SMILESC=CC[NH+]1CC[C@H]2CCC[C@@]1(C=C)C2
InChIInChI=1S/C13H21N/c1-3-9-14-10-7-12-6-5-8-13(14,4-2)11-12/h3-4,12H,1-2,5-11H2/p+1/t12-,13+/m1/s1
InChIKeyXCCDVUILKCUPFU-OLZOCXBDSA-O
MW192.33 g/mol
LogP1.58
Rot. Bonds3

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

(1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane (PubChem CID 146162197) has the molecular formula C13H22N+ and a molecular weight of 192.33 g/mol. Its IUPAC name is (1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane
PubChem CID146162197
Molecular FormulaC13H22N+
Molecular Weight192.33 g/mol
Exact Mass192.17
IUPAC Name(1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane
SMILESC=CC[NH+]1CC[C@H]2CCC[C@@]1(C=C)C2
InChIInChI=1S/C13H21N/c1-3-9-14-10-7-12-6-5-8-13(14,4-2)11-12/h3-4,12H,1-2,5-11H2/p+1/t12-,13+/m1/s1
InChIKeyXCCDVUILKCUPFU-OLZOCXBDSA-O
XLogP1.58
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 51.58
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,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane (CID 146162197) is (1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane is C=CC[NH+]1CC[C@H]2CCC[C@@]1(C=C)C2.
What is the InChIKey of (1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane?
The InChIKey is XCCDVUILKCUPFU-OLZOCXBDSA-O. The full InChI is InChI=1S/C13H21N/c1-3-9-14-10-7-12-6-5-8-13(14,4-2)11-12/h3-4,12H,1-2,5-11H2/p+1/t12-,13+/m1/s1.
What are the key properties of (1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane?
(1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane has a molecular weight of 192.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-ethenyl-2-prop-2-enyl-2-azoniabicyclo[3.3.1]nonane is sourced from PubChem (CID 146162197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).