3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile

C19H24N5O+ — CID 57340843

IUPAC3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(COc3cccc(C#N)c3)nn1)C2
InChIInChI=1S/C19H24N5O/c1-24(2)17-6-7-18(24)10-16(9-17)23-12-15(21-22-23)13-25-19-5-3-4-14(8-19)11-20/h3-5,8,12,16-18H,6-7,9-10,13H2,1-2H3/q+1/t16?,17-,18+
InChIKeyCKMPEOXRXCLLTD-AYHJJNSGSA-N
MW338.44 g/mol
LogP2.67
Rot. Bonds4

About 3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile

3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile (PubChem CID 57340843) has the molecular formula C19H24N5O+ and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile
PubChem CID57340843
Molecular FormulaC19H24N5O+
Molecular Weight338.44 g/mol
Exact Mass338.20
IUPAC Name3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(COc3cccc(C#N)c3)nn1)C2
InChIInChI=1S/C19H24N5O/c1-24(2)17-6-7-18(24)10-16(9-17)23-12-15(21-22-23)13-25-19-5-3-4-14(8-19)11-20/h3-5,8,12,16-18H,6-7,9-10,13H2,1-2H3/q+1/t16?,17-,18+
InChIKeyCKMPEOXRXCLLTD-AYHJJNSGSA-N
XLogP2.67
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile (CID 57340843) is 3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile is C[N+]1(C)[C@@H]2CC[C@H]1CC(n1cc(COc3cccc(C#N)c3)nn1)C2.
What is the InChIKey of 3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile?
The InChIKey is CKMPEOXRXCLLTD-AYHJJNSGSA-N. The full InChI is InChI=1S/C19H24N5O/c1-24(2)17-6-7-18(24)10-16(9-17)23-12-15(21-22-23)13-25-19-5-3-4-14(8-19)11-20/h3-5,8,12,16-18H,6-7,9-10,13H2,1-2H3/q+1/t16?,17-,18+.
What are the key properties of 3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile?
3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile has a molecular weight of 338.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 57340843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).