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

C26H33BrN2 — CID 68860730

IUPAC3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESCCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C26H33N2.BrH/c1-3-16-28(2)24-14-15-25(28)18-21(17-24)19-26(20-27,22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-13,21,24-25H,3,14-19H2,1-2H3;1H/q+1;/p-1/t21?,24-,25+,28?;
InChIKeyHVCYVZFXLJNFAQ-VAENKQRDSA-M
MW453.47 g/mol
LogP2.69
Rot. Bonds6

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

3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (PubChem CID 68860730) has the molecular formula C26H33BrN2 and a molecular weight of 453.47 g/mol. Its IUPAC name is 3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.

Molecular Properties

Compound Name3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
PubChem CID68860730
Molecular FormulaC26H33BrN2
Molecular Weight453.47 g/mol
Exact Mass452.18
IUPAC Name3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESCCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C26H33N2.BrH/c1-3-16-28(2)24-14-15-25(28)18-21(17-24)19-26(20-27,22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-13,21,24-25H,3,14-19H2,1-2H3;1H/q+1;/p-1/t21?,24-,25+,28?;
InChIKeyHVCYVZFXLJNFAQ-VAENKQRDSA-M
XLogP2.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The IUPAC name of 3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (CID 68860730) is 3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.
What is the SMILES notation for 3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The canonical SMILES for 3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is CCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The InChIKey is HVCYVZFXLJNFAQ-VAENKQRDSA-M. The full InChI is InChI=1S/C26H33N2.BrH/c1-3-16-28(2)24-14-15-25(28)18-21(17-24)19-26(20-27,22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-13,21,24-25H,3,14-19H2,1-2H3;1H/q+1;/p-1/t21?,24-,25+,28?;.
What are the key properties of 3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide has a molecular weight of 453.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 68860730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).