4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium

C11H20N+ — CID 170144837

IUPAC4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium
SMILESCC1CC(C(C)(C)C)=CC=[N+]1C
InChIInChI=1S/C11H20N/c1-9-8-10(11(2,3)4)6-7-12(9)5/h6-7,9H,8H2,1-5H3/q+1
InChIKeyNXZZLTNKIOWNFK-UHFFFAOYSA-N
MW166.29 g/mol
LogP2.46
Rot. Bonds

About 4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium

4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium (PubChem CID 170144837) has the molecular formula C11H20N+ and a molecular weight of 166.29 g/mol. Its IUPAC name is 4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium
PubChem CID170144837
Molecular FormulaC11H20N+
Molecular Weight166.29 g/mol
Exact Mass166.16
IUPAC Name4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium
SMILESCC1CC(C(C)(C)C)=CC=[N+]1C
InChIInChI=1S/C11H20N/c1-9-8-10(11(2,3)4)6-7-12(9)5/h6-7,9H,8H2,1-5H3/q+1
InChIKeyNXZZLTNKIOWNFK-UHFFFAOYSA-N
XLogP2.46
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium?
The IUPAC name of 4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium (CID 170144837) is 4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for 4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium is CC1CC(C(C)(C)C)=CC=[N+]1C.
What is the InChIKey of 4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium?
The InChIKey is NXZZLTNKIOWNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N/c1-9-8-10(11(2,3)4)6-7-12(9)5/h6-7,9H,8H2,1-5H3/q+1.
What are the key properties of 4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium?
4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium has a molecular weight of 166.29 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 170144837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).