1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium

C30H40NO2+ — CID 71604550

IUPAC1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium
SMILESCc1ccc(CCOCCCc2cccc(CCCOCCc3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C30H40NO2/c1-25-11-15-27(16-12-25)19-23-32-21-5-9-29-7-4-8-30(31(29)3)10-6-22-33-24-20-28-17-13-26(2)14-18-28/h4,7-8,11-18H,5-6,9-10,19-24H2,1-3H3/q+1
InChIKeyCKCOFHYCXMELMP-UHFFFAOYSA-N
MW446.66 g/mol
LogP5.51
Rot. Bonds14

About 1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium

1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium (PubChem CID 71604550) has the molecular formula C30H40NO2+ and a molecular weight of 446.66 g/mol. Its IUPAC name is 1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium
PubChem CID71604550
Molecular FormulaC30H40NO2+
Molecular Weight446.66 g/mol
Exact Mass446.31
IUPAC Name1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium
SMILESCc1ccc(CCOCCCc2cccc(CCCOCCc3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C30H40NO2/c1-25-11-15-27(16-12-25)19-23-32-21-5-9-29-7-4-8-30(31(29)3)10-6-22-33-24-20-28-17-13-26(2)14-18-28/h4,7-8,11-18H,5-6,9-10,19-24H2,1-3H3/q+1
InChIKeyCKCOFHYCXMELMP-UHFFFAOYSA-N
XLogP5.51
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium (CID 71604550) is 1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium is Cc1ccc(CCOCCCc2cccc(CCCOCCc3ccc(C)cc3)[n+]2C)cc1.
What is the InChIKey of 1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium?
The InChIKey is CKCOFHYCXMELMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40NO2/c1-25-11-15-27(16-12-25)19-23-32-21-5-9-29-7-4-8-30(31(29)3)10-6-22-33-24-20-28-17-13-26(2)14-18-28/h4,7-8,11-18H,5-6,9-10,19-24H2,1-3H3/q+1.
What are the key properties of 1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium?
1-methyl-2,6-bis[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium has a molecular weight of 446.66 g/mol, XLogP of 5.51, 14 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[3-[2-(4-methylphenyl)ethoxy]propyl]pyridin-1-ium is sourced from PubChem (CID 71604550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).