3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide

C25H31BrN2O — CID 68859713

IUPAC3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESC[N+]1(CCO)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C25H31N2O.BrH/c1-27(14-15-28)23-12-13-24(27)17-20(16-23)18-25(19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22;/h2-11,20,23-24,28H,12-18H2,1H3;1H/q+1;/p-1/t20?,23-,24+,27?;
InChIKeyPTQXFWGMBXUWMO-OHUBXKMSSA-M
MW455.44 g/mol
LogP1.27
Rot. Bonds6

About 3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide

3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (PubChem CID 68859713) has the molecular formula C25H31BrN2O and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.

Molecular Properties

Compound Name3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
PubChem CID68859713
Molecular FormulaC25H31BrN2O
Molecular Weight455.44 g/mol
Exact Mass454.16
IUPAC Name3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESC[N+]1(CCO)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C25H31N2O.BrH/c1-27(14-15-28)23-12-13-24(27)17-20(16-23)18-25(19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22;/h2-11,20,23-24,28H,12-18H2,1H3;1H/q+1;/p-1/t20?,23-,24+,27?;
InChIKeyPTQXFWGMBXUWMO-OHUBXKMSSA-M
XLogP1.27
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The IUPAC name of 3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (CID 68859713) is 3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.
What is the SMILES notation for 3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The canonical SMILES for 3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is C[N+]1(CCO)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The InChIKey is PTQXFWGMBXUWMO-OHUBXKMSSA-M. The full InChI is InChI=1S/C25H31N2O.BrH/c1-27(14-15-28)23-12-13-24(27)17-20(16-23)18-25(19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22;/h2-11,20,23-24,28H,12-18H2,1H3;1H/q+1;/p-1/t20?,23-,24+,27?;.
What are the key properties of 3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide has a molecular weight of 455.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 68859713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).