2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium

C15H20N+ — CID 172535008

IUPAC2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium
SMILESCC1=C(c2cccc(C)[n+]2C)CC(C)C=C1
InChIInChI=1S/C15H20N/c1-11-8-9-12(2)14(10-11)15-7-5-6-13(3)16(15)4/h5-9,11H,10H2,1-4H3/q+1
InChIKeyPGIIJKBAXXOISI-UHFFFAOYSA-N
MW214.33 g/mol
LogP3.19
Rot. Bonds1

About 2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium

2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium (PubChem CID 172535008) has the molecular formula C15H20N+ and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium
PubChem CID172535008
Molecular FormulaC15H20N+
Molecular Weight214.33 g/mol
Exact Mass214.16
IUPAC Name2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium
SMILESCC1=C(c2cccc(C)[n+]2C)CC(C)C=C1
InChIInChI=1S/C15H20N/c1-11-8-9-12(2)14(10-11)15-7-5-6-13(3)16(15)4/h5-9,11H,10H2,1-4H3/q+1
InChIKeyPGIIJKBAXXOISI-UHFFFAOYSA-N
XLogP3.19
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium?
The IUPAC name of 2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium (CID 172535008) is 2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium?
The canonical SMILES for 2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium is CC1=C(c2cccc(C)[n+]2C)CC(C)C=C1.
What is the InChIKey of 2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium?
The InChIKey is PGIIJKBAXXOISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N/c1-11-8-9-12(2)14(10-11)15-7-5-6-13(3)16(15)4/h5-9,11H,10H2,1-4H3/q+1.
What are the key properties of 2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium?
2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium has a molecular weight of 214.33 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-1,6-dimethylpyridin-1-ium is sourced from PubChem (CID 172535008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).