4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium

C40H63F2N5+4 — CID 163807402

IUPAC4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium
SMILESCC(C)[n+]1ccc(C(C)(C)C)cc1.CC(C)[n+]1ccc(C(C)(F)F)cc1.CC(C)[n+]1ccc(N(C)C)cc1.CC(C)[n+]1ccccc1
InChIInChI=1S/C12H20N.C10H14F2N.C10H17N2.C8H12N/c1-10(2)13-8-6-11(7-9-13)12(3,4)5;1-8(2)13-6-4-9(5-7-13)10(3,11)12;1-9(2)12-7-5-10(6-8-12)11(3)4;1-8(2)9-6-4-3-5-7-9/h6-10H,1-5H3;4-8H,1-3H3;5-9H,1-4H3;3-8H,1-2H3/q4*+1
InChIKeyFZCCXIGBIKEPOE-UHFFFAOYSA-N
MW651.98 g/mol
LogP8.70
Rot. Bonds6

About 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium

4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium (PubChem CID 163807402) has the molecular formula C40H63F2N5+4 and a molecular weight of 651.98 g/mol. Its IUPAC name is 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium
PubChem CID163807402
Molecular FormulaC40H63F2N5+4
Molecular Weight651.98 g/mol
Exact Mass651.50
IUPAC Name4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium
SMILESCC(C)[n+]1ccc(C(C)(C)C)cc1.CC(C)[n+]1ccc(C(C)(F)F)cc1.CC(C)[n+]1ccc(N(C)C)cc1.CC(C)[n+]1ccccc1
InChIInChI=1S/C12H20N.C10H14F2N.C10H17N2.C8H12N/c1-10(2)13-8-6-11(7-9-13)12(3,4)5;1-8(2)13-6-4-9(5-7-13)10(3,11)12;1-9(2)12-7-5-10(6-8-12)11(3)4;1-8(2)9-6-4-3-5-7-9/h6-10H,1-5H3;4-8H,1-3H3;5-9H,1-4H3;3-8H,1-2H3/q4*+1
InChIKeyFZCCXIGBIKEPOE-UHFFFAOYSA-N
XLogP8.70
TPSA18.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.98
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium?
The IUPAC name of 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium (CID 163807402) is 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium?
The canonical SMILES for 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium is CC(C)[n+]1ccc(C(C)(C)C)cc1.CC(C)[n+]1ccc(C(C)(F)F)cc1.CC(C)[n+]1ccc(N(C)C)cc1.CC(C)[n+]1ccccc1.
What is the InChIKey of 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium?
The InChIKey is FZCCXIGBIKEPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.C10H14F2N.C10H17N2.C8H12N/c1-10(2)13-8-6-11(7-9-13)12(3,4)5;1-8(2)13-6-4-9(5-7-13)10(3,11)12;1-9(2)12-7-5-10(6-8-12)11(3)4;1-8(2)9-6-4-3-5-7-9/h6-10H,1-5H3;4-8H,1-3H3;5-9H,1-4H3;3-8H,1-2H3/q4*+1.
What are the key properties of 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium?
4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium has a molecular weight of 651.98 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-propan-2-ylpyridin-1-ium;4-(1,1-difluoroethyl)-1-propan-2-ylpyridin-1-ium;N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine;1-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 163807402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).