3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide

C27H33BrN2O — CID 161345236

IUPAC3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide
SMILESCOCC[N+]1(C)[C@H]2CCC23C[C@@H](CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31.[Br-]
InChIInChI=1S/C27H33N2O.BrH/c1-29(15-16-30-2)24-13-14-26(24)18-21(17-25(26)29)19-27(20-28,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-12,21,24-25H,13-19H2,1-2H3;1H/q+1;/p-1/t21-,24-,25-,26?,29?;/m0./s1
InChIKeyBMIPFZPVEBQYJR-UDIURMFESA-M
MW481.48 g/mol
LogP1.92
Rot. Bonds7

About 3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide

3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide (PubChem CID 161345236) has the molecular formula C27H33BrN2O and a molecular weight of 481.48 g/mol. Its IUPAC name is 3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide.

Molecular Properties

Compound Name3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide
PubChem CID161345236
Molecular FormulaC27H33BrN2O
Molecular Weight481.48 g/mol
Exact Mass480.18
IUPAC Name3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide
SMILESCOCC[N+]1(C)[C@H]2CCC23C[C@@H](CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31.[Br-]
InChIInChI=1S/C27H33N2O.BrH/c1-29(15-16-30-2)24-13-14-26(24)18-21(17-25(26)29)19-27(20-28,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-12,21,24-25H,13-19H2,1-2H3;1H/q+1;/p-1/t21-,24-,25-,26?,29?;/m0./s1
InChIKeyBMIPFZPVEBQYJR-UDIURMFESA-M
XLogP1.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide?
The IUPAC name of 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) is 3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide.
What is the SMILES notation for 3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide?
The canonical SMILES for 3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide is COCC[N+]1(C)[C@H]2CCC23C[C@@H](CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31.[Br-].
What is the InChIKey of 3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide?
The InChIKey is BMIPFZPVEBQYJR-UDIURMFESA-M. The full InChI is InChI=1S/C27H33N2O.BrH/c1-29(15-16-30-2)24-13-14-26(24)18-21(17-25(26)29)19-27(20-28,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-12,21,24-25H,13-19H2,1-2H3;1H/q+1;/p-1/t21-,24-,25-,26?,29?;/m0./s1.
What are the key properties of 3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide?
3-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide has a molecular weight of 481.48 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-[(4S,6S,8S)-5-(2-methoxyethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 161345236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).