(2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium

C16H23O+ — CID 166504829

IUPAC(2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium
SMILESCC1C2CCC(C)(C2)C1([OH2+])Cc1ccccc1
InChIInChI=1S/C16H22O/c1-12-14-8-9-15(2,11-14)16(12,17)10-13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/p+1
InChIKeyQYXRXUFMMRRFFO-UHFFFAOYSA-O
MW231.36 g/mol
LogP3.15
Rot. Bonds2

About (2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium

(2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium (PubChem CID 166504829) has the molecular formula C16H23O+ and a molecular weight of 231.36 g/mol. Its IUPAC name is (2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium.

Molecular Properties

Compound Name(2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium
PubChem CID166504829
Molecular FormulaC16H23O+
Molecular Weight231.36 g/mol
Exact Mass231.17
IUPAC Name(2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium
SMILESCC1C2CCC(C)(C2)C1([OH2+])Cc1ccccc1
InChIInChI=1S/C16H22O/c1-12-14-8-9-15(2,11-14)16(12,17)10-13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/p+1
InChIKeyQYXRXUFMMRRFFO-UHFFFAOYSA-O
XLogP3.15
TPSA22.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium?
The IUPAC name of (2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium (CID 166504829) is (2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium.
What is the SMILES notation for (2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium?
The canonical SMILES for (2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium is CC1C2CCC(C)(C2)C1([OH2+])Cc1ccccc1.
What is the InChIKey of (2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium?
The InChIKey is QYXRXUFMMRRFFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22O/c1-12-14-8-9-15(2,11-14)16(12,17)10-13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/p+1.
What are the key properties of (2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium?
(2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium has a molecular weight of 231.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxidanium is sourced from PubChem (CID 166504829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).