1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium

C20H20NO2+ — CID 71605714

IUPAC1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium
SMILESC[n+]1c(COc2ccccc2)cccc1COc1ccccc1
InChIInChI=1S/C20H20NO2/c1-21-17(15-22-19-11-4-2-5-12-19)9-8-10-18(21)16-23-20-13-6-3-7-14-20/h2-14H,15-16H2,1H3/q+1
InChIKeyWRUVHZFRRXADMC-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.67
Rot. Bonds6

About 1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium

1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium (PubChem CID 71605714) has the molecular formula C20H20NO2+ and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium
PubChem CID71605714
Molecular FormulaC20H20NO2+
Molecular Weight306.39 g/mol
Exact Mass306.15
IUPAC Name1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium
SMILESC[n+]1c(COc2ccccc2)cccc1COc1ccccc1
InChIInChI=1S/C20H20NO2/c1-21-17(15-22-19-11-4-2-5-12-19)9-8-10-18(21)16-23-20-13-6-3-7-14-20/h2-14H,15-16H2,1H3/q+1
InChIKeyWRUVHZFRRXADMC-UHFFFAOYSA-N
XLogP3.67
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium (CID 71605714) is 1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium is C[n+]1c(COc2ccccc2)cccc1COc1ccccc1.
What is the InChIKey of 1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium?
The InChIKey is WRUVHZFRRXADMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NO2/c1-21-17(15-22-19-11-4-2-5-12-19)9-8-10-18(21)16-23-20-13-6-3-7-14-20/h2-14H,15-16H2,1H3/q+1.
What are the key properties of 1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium?
1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium has a molecular weight of 306.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-bis(phenoxymethyl)pyridin-1-ium is sourced from PubChem (CID 71605714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).