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

C32H37BrN2O — CID 66692100

IUPAC3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESC[N+]1(CCOCc2ccccc2)C2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C32H37N2O.BrH/c1-34(19-20-35-24-26-11-5-2-6-12-26)30-17-18-31(34)22-27(21-30)23-32(25-33,28-13-7-3-8-14-28)29-15-9-4-10-16-29;/h2-16,27,30-31H,17-24H2,1H3;1H/q+1;/p-1/t27?,30-,31?,34?;/m0./s1
InChIKeyLLMYGXFFXFUWRU-LWDAJYJNSA-M
MW545.57 g/mol
LogP3.49
Rot. Bonds9

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

3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (PubChem CID 66692100) has the molecular formula C32H37BrN2O and a molecular weight of 545.57 g/mol. Its IUPAC name is 3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.

Molecular Properties

Compound Name3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
PubChem CID66692100
Molecular FormulaC32H37BrN2O
Molecular Weight545.57 g/mol
Exact Mass544.21
IUPAC Name3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
SMILESC[N+]1(CCOCc2ccccc2)C2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C32H37N2O.BrH/c1-34(19-20-35-24-26-11-5-2-6-12-26)30-17-18-31(34)22-27(21-30)23-32(25-33,28-13-7-3-8-14-28)29-15-9-4-10-16-29;/h2-16,27,30-31H,17-24H2,1H3;1H/q+1;/p-1/t27?,30-,31?,34?;/m0./s1
InChIKeyLLMYGXFFXFUWRU-LWDAJYJNSA-M
XLogP3.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide
CID 70681419
3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
CID 11306622
3-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 46174144
3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 11582653
3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide
CID 160543425
3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide
CID 161345236
3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 56665993
3-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
CID 58894170
2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile
CID 42626013
3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
CID 58894169
4-(2-phenylmethoxyethyl)borinane-1-carbonitrile
CID 142259156
3-[(1S,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-dithiophen-2-ylpropanenitrile
CID 11420323

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The IUPAC name of 3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide (CID 66692100) is 3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide.
What is the SMILES notation for 3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The canonical SMILES for 3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is C[N+]1(CCOCc2ccccc2)C2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
The InChIKey is LLMYGXFFXFUWRU-LWDAJYJNSA-M. The full InChI is InChI=1S/C32H37N2O.BrH/c1-34(19-20-35-24-26-11-5-2-6-12-26)30-17-18-31(34)22-27(21-30)23-32(25-33,28-13-7-3-8-14-28)29-15-9-4-10-16-29;/h2-16,27,30-31H,17-24H2,1H3;1H/q+1;/p-1/t27?,30-,31?,34?;/m0./s1.
What are the key properties of 3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide?
3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide has a molecular weight of 545.57 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 66692100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).