(1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide

C21H32BrNO3 — CID 53343951

IUPAC(1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
SMILESCOCCOCO[C@H]1C[N@+]2(Cc3ccccc3)CC[C@@H]3CC[C@H]1[C@@]32C.[Br-]
InChIInChI=1S/C21H32NO3.BrH/c1-21-18-8-9-19(21)20(25-16-24-13-12-23-2)15-22(21,11-10-18)14-17-6-4-3-5-7-17;/h3-7,18-20H,8-16H2,1-2H3;1H/q+1;/p-1/t18-,19+,20-,21+,22+;/m0./s1
InChIKeyFGXMBAXVZRXDQY-HHTFQPSTSA-M
MW426.40 g/mol
LogP0.22
Rot. Bonds8

About (1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide

(1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide (PubChem CID 53343951) has the molecular formula C21H32BrNO3 and a molecular weight of 426.40 g/mol. Its IUPAC name is (1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide.

Molecular Properties

Compound Name(1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
PubChem CID53343951
Molecular FormulaC21H32BrNO3
Molecular Weight426.40 g/mol
Exact Mass425.16
IUPAC Name(1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
SMILESCOCCOCO[C@H]1C[N@+]2(Cc3ccccc3)CC[C@@H]3CC[C@H]1[C@@]32C.[Br-]
InChIInChI=1S/C21H32NO3.BrH/c1-21-18-8-9-19(21)20(25-16-24-13-12-23-2)15-22(21,11-10-18)14-17-6-4-3-5-7-17;/h3-7,18-20H,8-16H2,1-2H3;1H/q+1;/p-1/t18-,19+,20-,21+,22+;/m0./s1
InChIKeyFGXMBAXVZRXDQY-HHTFQPSTSA-M
XLogP0.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The IUPAC name of (1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide (CID 53343951) is (1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide.
What is the SMILES notation for (1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The canonical SMILES for (1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide is COCCOCO[C@H]1C[N@+]2(Cc3ccccc3)CC[C@@H]3CC[C@H]1[C@@]32C.[Br-].
What is the InChIKey of (1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
The InChIKey is FGXMBAXVZRXDQY-HHTFQPSTSA-M. The full InChI is InChI=1S/C21H32NO3.BrH/c1-21-18-8-9-19(21)20(25-16-24-13-12-23-2)15-22(21,11-10-18)14-17-6-4-3-5-7-17;/h3-7,18-20H,8-16H2,1-2H3;1H/q+1;/p-1/t18-,19+,20-,21+,22+;/m0./s1.
What are the key properties of (1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide?
(1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide has a molecular weight of 426.40 g/mol, XLogP of 0.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide is sourced from PubChem (CID 53343951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).