(1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene

C13H16N+ — CID 11863579

IUPAC(1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene
SMILESC1=C[C@H]2C[C@@H]1C[NH+]2Cc1ccccc1
InChIInChI=1S/C13H15N/c1-2-4-11(5-3-1)9-14-10-12-6-7-13(14)8-12/h1-7,12-13H,8-10H2/p+1/t12-,13+/m1/s1
InChIKeyLXICLGVNNWLLTE-OLZOCXBDSA-O
MW186.28 g/mol
LogP1.03
Rot. Bonds2

About (1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene

(1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene (PubChem CID 11863579) has the molecular formula C13H16N+ and a molecular weight of 186.28 g/mol. Its IUPAC name is (1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name(1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene
PubChem CID11863579
Molecular FormulaC13H16N+
Molecular Weight186.28 g/mol
Exact Mass186.13
IUPAC Name(1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene
SMILESC1=C[C@H]2C[C@@H]1C[NH+]2Cc1ccccc1
InChIInChI=1S/C13H15N/c1-2-4-11(5-3-1)9-14-10-12-6-7-13(14)8-12/h1-7,12-13H,8-10H2/p+1/t12-,13+/m1/s1
InChIKeyLXICLGVNNWLLTE-OLZOCXBDSA-O
XLogP1.03
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.03
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 (1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene?
The IUPAC name of (1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene (CID 11863579) is (1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for (1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for (1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene is C1=C[C@H]2C[C@@H]1C[NH+]2Cc1ccccc1.
What is the InChIKey of (1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene?
The InChIKey is LXICLGVNNWLLTE-OLZOCXBDSA-O. The full InChI is InChI=1S/C13H15N/c1-2-4-11(5-3-1)9-14-10-12-6-7-13(14)8-12/h1-7,12-13H,8-10H2/p+1/t12-,13+/m1/s1.
What are the key properties of (1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene?
(1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene has a molecular weight of 186.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-benzyl-2-azoniabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 11863579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).