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

C8H10ClNO4 — CID 10443425

IUPAC4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate
SMILESC#CC1=CC=[N+](C)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H10N.ClHO4/c1-3-8-4-6-9(2)7-5-8;2-1(3,4)5/h1,4,6H,5,7H2,2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDMSKUEZDQNYXET-UHFFFAOYSA-M
MW219.62 g/mol
LogP-4.09
Rot. Bonds

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

4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate (PubChem CID 10443425) has the molecular formula C8H10ClNO4 and a molecular weight of 219.62 g/mol. Its IUPAC name is 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate.

Molecular Properties

Compound Name4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate
PubChem CID10443425
Molecular FormulaC8H10ClNO4
Molecular Weight219.62 g/mol
Exact Mass219.03
IUPAC Name4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate
SMILESC#CC1=CC=[N+](C)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H10N.ClHO4/c1-3-8-4-6-9(2)7-5-8;2-1(3,4)5/h1,4,6H,5,7H2,2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDMSKUEZDQNYXET-UHFFFAOYSA-M
XLogP-4.09
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.62
LogP ≤ 5-4.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-Ethynyl-1-methyl-2,3-dihydropyridin-1-ium
CID 10443426

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate?
The IUPAC name of 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate (CID 10443425) is 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate.
What is the SMILES notation for 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate?
The canonical SMILES for 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate is C#CC1=CC=[N+](C)CC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate?
The InChIKey is DMSKUEZDQNYXET-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N.ClHO4/c1-3-8-4-6-9(2)7-5-8;2-1(3,4)5/h1,4,6H,5,7H2,2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate?
4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate has a molecular weight of 219.62 g/mol, XLogP of -4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methyl-2,3-dihydropyridin-1-ium perchlorate is sourced from PubChem (CID 10443425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).