1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium

C8H16N+ — CID 123701051

IUPAC1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium
SMILESCC1C=C[N+](C)(C)CC1
InChIInChI=1S/C8H16N/c1-8-4-6-9(2,3)7-5-8/h4,6,8H,5,7H2,1-3H3/q+1
InChIKeyKQHAUQJSYPXOGK-UHFFFAOYSA-N
MW126.22 g/mol
LogP1.62
Rot. Bonds

About 1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium

1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium (PubChem CID 123701051) has the molecular formula C8H16N+ and a molecular weight of 126.22 g/mol. Its IUPAC name is 1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium
PubChem CID123701051
Molecular FormulaC8H16N+
Molecular Weight126.22 g/mol
Exact Mass126.13
IUPAC Name1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium
SMILESCC1C=C[N+](C)(C)CC1
InChIInChI=1S/C8H16N/c1-8-4-6-9(2,3)7-5-8/h4,6,8H,5,7H2,1-3H3/q+1
InChIKeyKQHAUQJSYPXOGK-UHFFFAOYSA-N
XLogP1.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium
CID 130217125
1,1-dimethyl-2,3-dihydropyrrol-1-ium
CID 15202843
(3S)-3-methylcyclopentene
CID 11018803
4-methylazepane;6-methyl-1,4,5,6-tetrahydro-1,3-diazocine
CID 160882577
CID 153370971
CID 153370971
1-iodo-4-methyl-3,4-dihydro-2H-pyridine
CID 155135892
4-methylcyclohex-2-ene-1-thiol
CID 154356464
(4S)-1,4-dimethylcyclohex-2-en-1-ol
CID 89083200
(6Z)-4,5-dimethyl-2,3,4,5-tetrahydroazocine
CID 123453305
6-methyl-1,4,5,6-tetrahydropyrimidine
CID 54344827
3-methyl-2,3,4,5-tetrahydropyridin-2-amine
CID 55290204
ethane;3-methylcyclohexene
CID 145337562

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium?
The IUPAC name of 1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium (CID 123701051) is 1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium?
The canonical SMILES for 1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium is CC1C=C[N+](C)(C)CC1.
What is the InChIKey of 1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium?
The InChIKey is KQHAUQJSYPXOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N/c1-8-4-6-9(2,3)7-5-8/h4,6,8H,5,7H2,1-3H3/q+1.
What are the key properties of 1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium?
1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium has a molecular weight of 126.22 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethyl-3,4-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 123701051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).