2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium

C20H28N+ — CID 164777855

IUPAC2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
SMILESCCC(CC)(CC)c1cccc(-c2ccccc2C)[n+]1C
InChIInChI=1S/C20H28N/c1-6-20(7-2,8-3)19-15-11-14-18(21(19)5)17-13-10-9-12-16(17)4/h9-15H,6-8H2,1-5H3/q+1
InChIKeyRGWSSASBOQIGEE-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.95
Rot. Bonds5

About 2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium

2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium (PubChem CID 164777855) has the molecular formula C20H28N+ and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
PubChem CID164777855
Molecular FormulaC20H28N+
Molecular Weight282.45 g/mol
Exact Mass282.22
IUPAC Name2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
SMILESCCC(CC)(CC)c1cccc(-c2ccccc2C)[n+]1C
InChIInChI=1S/C20H28N/c1-6-20(7-2,8-3)19-15-11-14-18(21(19)5)17-13-10-9-12-16(17)4/h9-15H,6-8H2,1-5H3/q+1
InChIKeyRGWSSASBOQIGEE-UHFFFAOYSA-N
XLogP4.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.95
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-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium (CID 164777855) is 2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium is CCC(CC)(CC)c1cccc(-c2ccccc2C)[n+]1C.
What is the InChIKey of 2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium?
The InChIKey is RGWSSASBOQIGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N/c1-6-20(7-2,8-3)19-15-11-14-18(21(19)5)17-13-10-9-12-16(17)4/h9-15H,6-8H2,1-5H3/q+1.
What are the key properties of 2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium?
2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium has a molecular weight of 282.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 164777855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).