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

C24H28NO2+ — CID 71605716

IUPAC1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium
SMILESCc1ccc(COCc2cccc(COCc3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C24H28NO2/c1-19-7-11-21(12-8-19)15-26-17-23-5-4-6-24(25(23)3)18-27-16-22-13-9-20(2)10-14-22/h4-14H,15-18H2,1-3H3/q+1
InChIKeyBQGQVEOXHXEQQD-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.56
Rot. Bonds8

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

1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium (PubChem CID 71605716) has the molecular formula C24H28NO2+ and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium
PubChem CID71605716
Molecular FormulaC24H28NO2+
Molecular Weight362.49 g/mol
Exact Mass362.21
IUPAC Name1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium
SMILESCc1ccc(COCc2cccc(COCc3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C24H28NO2/c1-19-7-11-21(12-8-19)15-26-17-23-5-4-6-24(25(23)3)18-27-16-22-13-9-20(2)10-14-22/h4-14H,15-18H2,1-3H3/q+1
InChIKeyBQGQVEOXHXEQQD-UHFFFAOYSA-N
XLogP4.56
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.56
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-methylphenyl)methoxymethyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium (CID 71605716) is 1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium is Cc1ccc(COCc2cccc(COCc3ccc(C)cc3)[n+]2C)cc1.
What is the InChIKey of 1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium?
The InChIKey is BQGQVEOXHXEQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO2/c1-19-7-11-21(12-8-19)15-26-17-23-5-4-6-24(25(23)3)18-27-16-22-13-9-20(2)10-14-22/h4-14H,15-18H2,1-3H3/q+1.
What are the key properties of 1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium?
1-methyl-2,6-bis[(4-methylphenyl)methoxymethyl]pyridin-1-ium has a molecular weight of 362.49 g/mol, XLogP of 4.56, 8 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-methylphenyl)methoxymethyl]pyridin-1-ium is sourced from PubChem (CID 71605716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).