3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride

C23H30BrClN2 — CID 44659504

IUPAC3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride
SMILESCC12CN(Cc3cccc(Br)c3)CC(C)(C[NH+](Cc3ccccc3)C1)C2.[Cl-]
InChIInChI=1S/C23H29BrN2.ClH/c1-22-14-23(2,16-25(15-22)12-19-7-4-3-5-8-19)18-26(17-22)13-20-9-6-10-21(24)11-20;/h3-11H,12-18H2,1-2H3;1H
InChIKeyUQTZMWVBWQCNDK-UHFFFAOYSA-N
MW449.86 g/mol
LogP0.77
Rot. Bonds4

About 3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride

3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride (PubChem CID 44659504) has the molecular formula C23H30BrClN2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride.

Molecular Properties

Compound Name3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride
PubChem CID44659504
Molecular FormulaC23H30BrClN2
Molecular Weight449.86 g/mol
Exact Mass448.13
IUPAC Name3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride
SMILESCC12CN(Cc3cccc(Br)c3)CC(C)(C[NH+](Cc3ccccc3)C1)C2.[Cl-]
InChIInChI=1S/C23H29BrN2.ClH/c1-22-14-23(2,16-25(15-22)12-19-7-4-3-5-8-19)18-26(17-22)13-20-9-6-10-21(24)11-20;/h3-11H,12-18H2,1-2H3;1H
InChIKeyUQTZMWVBWQCNDK-UHFFFAOYSA-N
XLogP0.77
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride?
The IUPAC name of 3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride (CID 44659504) is 3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride.
What is the SMILES notation for 3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride?
The canonical SMILES for 3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride is CC12CN(Cc3cccc(Br)c3)CC(C)(C[NH+](Cc3ccccc3)C1)C2.[Cl-].
What is the InChIKey of 3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride?
The InChIKey is UQTZMWVBWQCNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2.ClH/c1-22-14-23(2,16-25(15-22)12-19-7-4-3-5-8-19)18-26(17-22)13-20-9-6-10-21(24)11-20;/h3-11H,12-18H2,1-2H3;1H.
What are the key properties of 3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride?
3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride has a molecular weight of 449.86 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride is sourced from PubChem (CID 44659504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).