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

C26H33BrN2O — CID 68859731

IUPAC3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESCOCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C26H33N2O.BrH/c1-28(15-16-29-2)24-13-14-25(28)18-21(17-24)19-26(20-27,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-12,21,24-25H,13-19H2,1-2H3;1H/q+1;/p-1/t21?,24-,25+,28?;
InChIKeyXGXIQQSOZRTCPQ-VAENKQRDSA-M
MW469.47 g/mol
LogP1.92
Rot. Bonds7

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

3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (PubChem CID 68859731) has the molecular formula C26H33BrN2O and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.

Molecular Properties

Compound Name3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
PubChem CID68859731
Molecular FormulaC26H33BrN2O
Molecular Weight469.47 g/mol
Exact Mass468.18
IUPAC Name3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESCOCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C26H33N2O.BrH/c1-28(15-16-29-2)24-13-14-25(28)18-21(17-24)19-26(20-27,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-12,21,24-25H,13-19H2,1-2H3;1H/q+1;/p-1/t21?,24-,25+,28?;
InChIKeyXGXIQQSOZRTCPQ-VAENKQRDSA-M
XLogP1.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Darotropium bromide
CID 46174144
3-[8-Methyl-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 11191775
3-(8-Butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
CID 11271303
3-(8-Hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
CID 11431873
3-(8-Hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 11431874
3-[8-(Cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 11442668
3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile
CID 44232952
3-[(1R,5S)-8-(cyclopropylmethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 68858512
3-[(1S,5R)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 68859713
3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 68859719
3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 68860730
4-[(1R,5S)-3-(2-cyano-2,2-diphenylethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]butanenitrile bromide
CID 68860783

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The IUPAC name of 3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (CID 68859731) is 3-[(1S,5R)-8-(2-methoxyethyl)-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-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The canonical SMILES for 3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is COCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The InChIKey is XGXIQQSOZRTCPQ-VAENKQRDSA-M. The full InChI is InChI=1S/C26H33N2O.BrH/c1-28(15-16-29-2)24-13-14-25(28)18-21(17-24)19-26(20-27,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-12,21,24-25H,13-19H2,1-2H3;1H/q+1;/p-1/t21?,24-,25+,28?;.
What are the key properties of 3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide has a molecular weight of 469.47 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-(2-methoxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 68859731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).