3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile

C24H29N2+ — CID 11582653

IUPAC3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
SMILESC[N+]1(C)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1
InChIKeyBKLAJZNVMHLXAP-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.90
Rot. Bonds4

About 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile

3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile (PubChem CID 11582653) has the molecular formula C24H29N2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile.

Molecular Properties

Compound Name3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
PubChem CID11582653
Molecular FormulaC24H29N2+
Molecular Weight345.51 g/mol
Exact Mass345.23
IUPAC Name3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
SMILESC[N+]1(C)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1
InChIKeyBKLAJZNVMHLXAP-UHFFFAOYSA-N
XLogP4.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.90
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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Related Compounds

3-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 46174144
3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
CID 11306622
3-[(1S,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-dithiophen-2-ylpropanenitrile
CID 11420323
3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 56665993
3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile
CID 71028670
3-[8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile iodide
CID 70681419
3-[(5S)-8-methyl-8-(2-phenylmethoxyethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 66692100
3-[(4S,6S,8S)-5-(cyclopropylmethyl)-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
CID 58894169
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-[(4S,6S)-5-methyl-5-(3-phenoxypropyl)-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile
CID 58894170
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-(2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile;hydrobromide
CID 173116367

Frequently Asked Questions

What is the IUPAC name of 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile?
The IUPAC name of 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile (CID 11582653) is 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile.
What is the SMILES notation for 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile?
The canonical SMILES for 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile is C[N+]1(C)C2CCC1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile?
The InChIKey is BKLAJZNVMHLXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1.
What are the key properties of 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile?
3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile has a molecular weight of 345.51 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile is sourced from PubChem (CID 11582653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).