(1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide

C16H22BrN — CID 53341702

IUPAC(1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide
SMILESC[C@@]12[C@H]3CC[C@@H]1C[N@+]2(Cc1ccccc1)CC3.[Br-]
InChIInChI=1S/C16H22N.BrH/c1-16-14-7-8-15(16)12-17(16,10-9-14)11-13-5-3-2-4-6-13;/h2-6,14-15H,7-12H2,1H3;1H/q+1;/p-1/t14-,15+,16+,17+;/m0./s1
InChIKeyNLGAGJNYABIQGV-FIDMRQBBSA-M
MW308.26 g/mol
LogP0.21
Rot. Bonds2

About (1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide

(1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide (PubChem CID 53341702) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is (1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide.

Molecular Properties

Compound Name(1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide
PubChem CID53341702
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name(1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide
SMILESC[C@@]12[C@H]3CC[C@@H]1C[N@+]2(Cc1ccccc1)CC3.[Br-]
InChIInChI=1S/C16H22N.BrH/c1-16-14-7-8-15(16)12-17(16,10-9-14)11-13-5-3-2-4-6-13;/h2-6,14-15H,7-12H2,1H3;1H/q+1;/p-1/t14-,15+,16+,17+;/m0./s1
InChIKeyNLGAGJNYABIQGV-FIDMRQBBSA-M
XLogP0.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide?
The IUPAC name of (1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide (CID 53341702) is (1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide.
What is the SMILES notation for (1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide?
The canonical SMILES for (1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide is C[C@@]12[C@H]3CC[C@@H]1C[N@+]2(Cc1ccccc1)CC3.[Br-].
What is the InChIKey of (1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide?
The InChIKey is NLGAGJNYABIQGV-FIDMRQBBSA-M. The full InChI is InChI=1S/C16H22N.BrH/c1-16-14-7-8-15(16)12-17(16,10-9-14)11-13-5-3-2-4-6-13;/h2-6,14-15H,7-12H2,1H3;1H/q+1;/p-1/t14-,15+,16+,17+;/m0./s1.
What are the key properties of (1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide?
(1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide has a molecular weight of 308.26 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide is sourced from PubChem (CID 53341702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).