1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride

C21H24ClNO — CID 2832853

IUPAC1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride
SMILESCC1=CCC2COC(c3ccc[n+](Cc4ccccc4)c3)C1C2.[Cl-]
InChIInChI=1S/C21H24NO.ClH/c1-16-9-10-18-12-20(16)21(23-15-18)19-8-5-11-22(14-19)13-17-6-3-2-4-7-17;/h2-9,11,14,18,20-21H,10,12-13,15H2,1H3;1H/q+1;/p-1
InChIKeyADBPBNVMKDNBQL-UHFFFAOYSA-M
MW341.88 g/mol
LogP1.07
Rot. Bonds3

About 1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride

1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride (PubChem CID 2832853) has the molecular formula C21H24ClNO and a molecular weight of 341.88 g/mol. Its IUPAC name is 1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride
PubChem CID2832853
Molecular FormulaC21H24ClNO
Molecular Weight341.88 g/mol
Exact Mass341.15
IUPAC Name1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride
SMILESCC1=CCC2COC(c3ccc[n+](Cc4ccccc4)c3)C1C2.[Cl-]
InChIInChI=1S/C21H24NO.ClH/c1-16-9-10-18-12-20(16)21(23-15-18)19-8-5-11-22(14-19)13-17-6-3-2-4-7-17;/h2-9,11,14,18,20-21H,10,12-13,15H2,1H3;1H/q+1;/p-1
InChIKeyADBPBNVMKDNBQL-UHFFFAOYSA-M
XLogP1.07
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride?
The IUPAC name of 1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride (CID 2832853) is 1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride.
What is the SMILES notation for 1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride?
The canonical SMILES for 1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride is CC1=CCC2COC(c3ccc[n+](Cc4ccccc4)c3)C1C2.[Cl-].
What is the InChIKey of 1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride?
The InChIKey is ADBPBNVMKDNBQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24NO.ClH/c1-16-9-10-18-12-20(16)21(23-15-18)19-8-5-11-22(14-19)13-17-6-3-2-4-7-17;/h2-9,11,14,18,20-21H,10,12-13,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride?
1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride has a molecular weight of 341.88 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)pyridin-1-ium chloride is sourced from PubChem (CID 2832853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).