4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium

C8H10N+ — CID 10443426

IUPAC4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium
SMILESC#CC1=CC=[N+](C)CC1
InChIInChI=1S/C8H10N/c1-3-8-4-6-9(2)7-5-8/h1,4,6H,5,7H2,2H3/q+1
InChIKeyPVPYSJOKDGTCIG-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.66
Rot. Bonds

About 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium

4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium (PubChem CID 10443426) has the molecular formula C8H10N+ and a molecular weight of 120.17 g/mol. Its IUPAC name is 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium
PubChem CID10443426
Molecular FormulaC8H10N+
Molecular Weight120.17 g/mol
Exact Mass120.08
IUPAC Name4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium
SMILESC#CC1=CC=[N+](C)CC1
InChIInChI=1S/C8H10N/c1-3-8-4-6-9(2)7-5-8/h1,4,6H,5,7H2,2H3/q+1
InChIKeyPVPYSJOKDGTCIG-UHFFFAOYSA-N
XLogP0.66
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Methyl-(3-methylhex-2-en-4-ynyl)-(3-methylpent-2-enylidene)azanium
CID 123328332
4-Prop-1-ynyl-2,3-dihydropyridine
CID 142478048
(E)-3-ethyl-N-methylpent-2-en-4-yn-1-imine
CID 142944132
(E)-3-ethyl-N-methylhex-2-en-4-yn-1-imine
CID 143466341
Ethane;4-prop-1-ynyl-2,3-dihydropyridine
CID 144936121
4-Ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate
CID 10443425

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium?
The IUPAC name of 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium (CID 10443426) is 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium is C#CC1=CC=[N+](C)CC1.
What is the InChIKey of 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium?
The InChIKey is PVPYSJOKDGTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N/c1-3-8-4-6-9(2)7-5-8/h1,4,6H,5,7H2,2H3/q+1.
What are the key properties of 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium?
4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium has a molecular weight of 120.17 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 10443426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).