1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium

C22H24NO2+ — CID 71605712

IUPAC1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium
SMILESCc1ccc(OCc2cccc(COc3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C22H24NO2/c1-17-7-11-21(12-8-17)24-15-19-5-4-6-20(23(19)3)16-25-22-13-9-18(2)10-14-22/h4-14H,15-16H2,1-3H3/q+1
InChIKeyKNRZHDKUBIFDFE-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.29
Rot. Bonds6

About 1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium

1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium (PubChem CID 71605712) has the molecular formula C22H24NO2+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium
PubChem CID71605712
Molecular FormulaC22H24NO2+
Molecular Weight334.44 g/mol
Exact Mass334.18
IUPAC Name1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium
SMILESCc1ccc(OCc2cccc(COc3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C22H24NO2/c1-17-7-11-21(12-8-17)24-15-19-5-4-6-20(23(19)3)16-25-22-13-9-18(2)10-14-22/h4-14H,15-16H2,1-3H3/q+1
InChIKeyKNRZHDKUBIFDFE-UHFFFAOYSA-N
XLogP4.29
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.29
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[(4-methylphenoxy)methyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium (CID 71605712) is 1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium is Cc1ccc(OCc2cccc(COc3ccc(C)cc3)[n+]2C)cc1.
What is the InChIKey of 1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium?
The InChIKey is KNRZHDKUBIFDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO2/c1-17-7-11-21(12-8-17)24-15-19-5-4-6-20(23(19)3)16-25-22-13-9-18(2)10-14-22/h4-14H,15-16H2,1-3H3/q+1.
What are the key properties of 1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium?
1-methyl-2,6-bis[(4-methylphenoxy)methyl]pyridin-1-ium has a molecular weight of 334.44 g/mol, XLogP of 4.29, 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[(4-methylphenoxy)methyl]pyridin-1-ium is sourced from PubChem (CID 71605712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).