tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium

C15H17N2O+ — CID 139129707

IUPACtert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium
SMILESCC(C)(C)[N+](=O)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C15H17N2O/c1-15(2,3)17(18)14-8-4-6-12(10-14)13-7-5-9-16-11-13/h4-11H,1-3H3/q+1
InChIKeyCETNYBBNIIAHOB-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium

tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium (PubChem CID 139129707) has the molecular formula C15H17N2O+ and a molecular weight of 241.31 g/mol. Its IUPAC name is tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium.

Molecular Properties

Compound Nametert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium
PubChem CID139129707
Molecular FormulaC15H17N2O+
Molecular Weight241.31 g/mol
Exact Mass241.13
IUPAC Nametert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium
SMILESCC(C)(C)[N+](=O)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C15H17N2O/c1-15(2,3)17(18)14-8-4-6-12(10-14)13-7-5-9-16-11-13/h4-11H,1-3H3/q+1
InChIKeyCETNYBBNIIAHOB-UHFFFAOYSA-N
XLogP3.96
TPSA32.97 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475
cyclopenta[c]azepine
CID 638010
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
3-(3-bromo-5-nitrophenyl)pyridine
CID 119089037
3-pyridin-3-ylaniline;dihydrochloride
CID 21146183
3-pyridin-3-ylbenzoic acid
CID 2795575
3-azulen-6-ylpyridine
CID 86232079
3-(3-pyridin-3-ylphenyl)pyridine;4-(3-pyridin-4-ylphenyl)pyridine
CID 158129947
methylidenephosphane;3-(3-methylphenyl)pyridine
CID 144875841
3-[3-[3-(3-pyridin-4-ylphenyl)-5-[3-(3-pyridin-3-ylphenyl)-5-(3-pyridin-4-ylphenyl)phenyl]phenyl]phenyl]pyridine
CID 51358299
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium?
The IUPAC name of tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium (CID 139129707) is tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium.
What is the SMILES notation for tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium?
The canonical SMILES for tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium is CC(C)(C)[N+](=O)c1cccc(-c2cccnc2)c1.
What is the InChIKey of tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium?
The InChIKey is CETNYBBNIIAHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O/c1-15(2,3)17(18)14-8-4-6-12(10-14)13-7-5-9-16-11-13/h4-11H,1-3H3/q+1.
What are the key properties of tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium?
tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium has a molecular weight of 241.31 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium is sourced from PubChem (CID 139129707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).