2,4-dimethyl-1-prop-2-ynylpyridin-1-ium

C10H12N+ — CID 163687914

IUPAC2,4-dimethyl-1-prop-2-ynylpyridin-1-ium
SMILESC#CC[n+]1ccc(C)cc1C
InChIInChI=1S/C10H12N/c1-4-6-11-7-5-9(2)8-10(11)3/h1,5,7-8H,6H2,2-3H3/q+1
InChIKeyCOQRWUSBYITAEW-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.22
Rot. Bonds1

About 2,4-dimethyl-1-prop-2-ynylpyridin-1-ium

2,4-dimethyl-1-prop-2-ynylpyridin-1-ium (PubChem CID 163687914) has the molecular formula C10H12N+ and a molecular weight of 146.21 g/mol. Its IUPAC name is 2,4-dimethyl-1-prop-2-ynylpyridin-1-ium.

Molecular Properties

Compound Name2,4-dimethyl-1-prop-2-ynylpyridin-1-ium
PubChem CID163687914
Molecular FormulaC10H12N+
Molecular Weight146.21 g/mol
Exact Mass146.10
IUPAC Name2,4-dimethyl-1-prop-2-ynylpyridin-1-ium
SMILESC#CC[n+]1ccc(C)cc1C
InChIInChI=1S/C10H12N/c1-4-6-11-7-5-9(2)8-10(11)3/h1,5,7-8H,6H2,2-3H3/q+1
InChIKeyCOQRWUSBYITAEW-UHFFFAOYSA-N
XLogP1.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.22
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-prop-2-ynylpyridin-1-ium?
The IUPAC name of 2,4-dimethyl-1-prop-2-ynylpyridin-1-ium (CID 163687914) is 2,4-dimethyl-1-prop-2-ynylpyridin-1-ium.
What is the SMILES notation for 2,4-dimethyl-1-prop-2-ynylpyridin-1-ium?
The canonical SMILES for 2,4-dimethyl-1-prop-2-ynylpyridin-1-ium is C#CC[n+]1ccc(C)cc1C.
What is the InChIKey of 2,4-dimethyl-1-prop-2-ynylpyridin-1-ium?
The InChIKey is COQRWUSBYITAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N/c1-4-6-11-7-5-9(2)8-10(11)3/h1,5,7-8H,6H2,2-3H3/q+1.
What are the key properties of 2,4-dimethyl-1-prop-2-ynylpyridin-1-ium?
2,4-dimethyl-1-prop-2-ynylpyridin-1-ium has a molecular weight of 146.21 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-prop-2-ynylpyridin-1-ium is sourced from PubChem (CID 163687914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).