1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium

C12H20N+ — CID 123607223

IUPAC1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium
SMILESCC(C)=C(C)C1=C(C)CC[N+](C)=C1
InChIInChI=1S/C12H20N/c1-9(2)11(4)12-8-13(5)7-6-10(12)3/h8H,6-7H2,1-5H3/q+1
InChIKeyWLLKYUSHKPGBFY-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.78
Rot. Bonds1

About 1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium

1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium (PubChem CID 123607223) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium
PubChem CID123607223
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium
SMILESCC(C)=C(C)C1=C(C)CC[N+](C)=C1
InChIInChI=1S/C12H20N/c1-9(2)11(4)12-8-13(5)7-6-10(12)3/h8H,6-7H2,1-5H3/q+1
InChIKeyWLLKYUSHKPGBFY-UHFFFAOYSA-N
XLogP2.78
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.78
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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Related Compounds

[(2Z)-2-(4,5-dimethyldiselenol-3-ylidene)propylidene]-dimethylazanium
CID 134891007
1-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-N-methylmethanimine
CID 139458500
1-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-N-ethylmethanimine;ethane
CID 142050102
(Z)-N,N,3-trimethyl-2-(methyliminomethyl)pent-2-en-1-amine
CID 142050923
2-(2,3-dihydropyridin-5-yl)-N,N-dimethylethanamine
CID 142206786
1-(4-ethenyl-1-methyl-3,6-dihydro-2H-pyridin-5-yl)-N-methylmethanimine
CID 144797699
N,N-dimethyl-1-(5-methyl-2,3-dihydropyridin-4-yl)methanamine
CID 163249266
(3-Ethyl-2-methylpent-2-enylidene)-dimethylazanium
CID 167045238
1-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-N-ethylmethanimine
CID 142050103

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium?
The IUPAC name of 1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium (CID 123607223) is 1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium is CC(C)=C(C)C1=C(C)CC[N+](C)=C1.
What is the InChIKey of 1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium?
The InChIKey is WLLKYUSHKPGBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-9(2)11(4)12-8-13(5)7-6-10(12)3/h8H,6-7H2,1-5H3/q+1.
What are the key properties of 1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium?
1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium has a molecular weight of 178.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(3-methylbut-2-en-2-yl)-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 123607223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).