2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile

C24H29N2O+ — CID 11676572

IUPAC2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile
SMILESN#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCO)(CC1)CC2
InChIInChI=1S/C24H29N2O/c25-20-24(21-8-3-1-4-9-21,22-10-5-2-6-11-22)23-12-16-26(17-13-23,18-14-23)15-7-19-27/h1-6,8-11,27H,7,12-19H2/q+1
InChIKeyDFYSCYLRSSWPNP-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.88
Rot. Bonds6

About 2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile

2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile (PubChem CID 11676572) has the molecular formula C24H29N2O+ and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile.

Molecular Properties

Compound Name2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile
PubChem CID11676572
Molecular FormulaC24H29N2O+
Molecular Weight361.51 g/mol
Exact Mass361.23
IUPAC Name2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile
SMILESN#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCO)(CC1)CC2
InChIInChI=1S/C24H29N2O/c25-20-24(21-8-3-1-4-9-21,22-10-5-2-6-11-22)23-12-16-26(17-13-23,18-14-23)15-7-19-27/h1-6,8-11,27H,7,12-19H2/q+1
InChIKeyDFYSCYLRSSWPNP-UHFFFAOYSA-N
XLogP3.88
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
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 2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile?
The IUPAC name of 2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile (CID 11676572) is 2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile.
What is the SMILES notation for 2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile?
The canonical SMILES for 2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile is N#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCO)(CC1)CC2.
What is the InChIKey of 2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile?
The InChIKey is DFYSCYLRSSWPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2O/c25-20-24(21-8-3-1-4-9-21,22-10-5-2-6-11-22)23-12-16-26(17-13-23,18-14-23)15-7-19-27/h1-6,8-11,27H,7,12-19H2/q+1.
What are the key properties of 2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile?
2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile has a molecular weight of 361.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-2,2-diphenylacetonitrile is sourced from PubChem (CID 11676572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).