9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide

C15H20BrNO — CID 88541751

IUPAC9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide
SMILESO=C1CC2CCCC(C1)[NH+]2Cc1ccccc1.[Br-]
InChIInChI=1S/C15H19NO.BrH/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12;/h1-3,5-6,13-14H,4,7-11H2;1H
InChIKeyLITXXQLKLOLTAD-UHFFFAOYSA-N
MW310.23 g/mol
LogP-1.64
Rot. Bonds2

About 9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide

9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide (PubChem CID 88541751) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide.

Molecular Properties

Compound Name9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide
PubChem CID88541751
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide
SMILESO=C1CC2CCCC(C1)[NH+]2Cc1ccccc1.[Br-]
InChIInChI=1S/C15H19NO.BrH/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12;/h1-3,5-6,13-14H,4,7-11H2;1H
InChIKeyLITXXQLKLOLTAD-UHFFFAOYSA-N
XLogP-1.64
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide?
The IUPAC name of 9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide (CID 88541751) is 9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide.
What is the SMILES notation for 9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide?
The canonical SMILES for 9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide is O=C1CC2CCCC(C1)[NH+]2Cc1ccccc1.[Br-].
What is the InChIKey of 9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide?
The InChIKey is LITXXQLKLOLTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO.BrH/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12;/h1-3,5-6,13-14H,4,7-11H2;1H.
What are the key properties of 9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide?
9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide has a molecular weight of 310.23 g/mol, XLogP of -1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-one bromide is sourced from PubChem (CID 88541751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).