3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane

C25H42N2O — CID 158228783

IUPAC3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane
SMILESCC(C)(C)c1ccc[n+]([O-])c1.CC(C)(C)c1cccnc1C(C)(C)C.CCC
InChIInChI=1S/C13H21N.C9H13NO.C3H8/c1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-9(2,3)8-5-4-6-10(11)7-8;1-3-2/h7-9H,1-6H3;4-7H,1-3H3;3H2,1-2H3
InChIKeyGECXOSKDSQXAKR-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.71
Rot. Bonds

About 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane

3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane (PubChem CID 158228783) has the molecular formula C25H42N2O and a molecular weight of 386.62 g/mol. Its IUPAC name is 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane.

Molecular Properties

Compound Name3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane
PubChem CID158228783
Molecular FormulaC25H42N2O
Molecular Weight386.62 g/mol
Exact Mass386.33
IUPAC Name3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane
SMILESCC(C)(C)c1ccc[n+]([O-])c1.CC(C)(C)c1cccnc1C(C)(C)C.CCC
InChIInChI=1S/C13H21N.C9H13NO.C3H8/c1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-9(2,3)8-5-4-6-10(11)7-8;1-3-2/h7-9H,1-6H3;4-7H,1-3H3;3H2,1-2H3
InChIKeyGECXOSKDSQXAKR-UHFFFAOYSA-N
XLogP6.71
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triprolidine
CID 5282443
(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
Paraquat
CID 15939
5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
Azatadine
CID 19861
5-Ethyl-2-methylpyridine
CID 7728
Anabaseine
CID 18985
2-(3-Phenylpropyl)Pyridine
CID 459494
4,4'-Bipyridine
CID 11107
4,4'-Dimethyl-2,2'-bipyridine
CID 14338
2,3'-Bipyridine
CID 11389

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane?
The IUPAC name of 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane (CID 158228783) is 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane.
What is the SMILES notation for 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane?
The canonical SMILES for 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane is CC(C)(C)c1ccc[n+]([O-])c1.CC(C)(C)c1cccnc1C(C)(C)C.CCC.
What is the InChIKey of 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane?
The InChIKey is GECXOSKDSQXAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C9H13NO.C3H8/c1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-9(2,3)8-5-4-6-10(11)7-8;1-3-2/h7-9H,1-6H3;4-7H,1-3H3;3H2,1-2H3.
What are the key properties of 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane?
3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane has a molecular weight of 386.62 g/mol, XLogP of 6.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-oxidopyridin-1-ium;2,3-ditert-butylpyridine;propane is sourced from PubChem (CID 158228783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).