1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium

C24H28NO2+ — CID 71604552

IUPAC1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium
SMILESC[n+]1c(CCCOc2ccccc2)cccc1CCCOc1ccccc1
InChIInChI=1S/C24H28NO2/c1-25-21(13-9-19-26-23-15-4-2-5-16-23)11-8-12-22(25)14-10-20-27-24-17-6-3-7-18-24/h2-8,11-12,15-18H,9-10,13-14,19-20H2,1H3/q+1
InChIKeyHLXANZVXURKUJH-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.53
Rot. Bonds10

About 1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium

1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium (PubChem CID 71604552) has the molecular formula C24H28NO2+ and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium
PubChem CID71604552
Molecular FormulaC24H28NO2+
Molecular Weight362.49 g/mol
Exact Mass362.21
IUPAC Name1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium
SMILESC[n+]1c(CCCOc2ccccc2)cccc1CCCOc1ccccc1
InChIInChI=1S/C24H28NO2/c1-25-21(13-9-19-26-23-15-4-2-5-16-23)11-8-12-22(25)14-10-20-27-24-17-6-3-7-18-24/h2-8,11-12,15-18H,9-10,13-14,19-20H2,1H3/q+1
InChIKeyHLXANZVXURKUJH-UHFFFAOYSA-N
XLogP4.53
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.53
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-phenoxypropyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium (CID 71604552) is 1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium is C[n+]1c(CCCOc2ccccc2)cccc1CCCOc1ccccc1.
What is the InChIKey of 1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium?
The InChIKey is HLXANZVXURKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO2/c1-25-21(13-9-19-26-23-15-4-2-5-16-23)11-8-12-22(25)14-10-20-27-24-17-6-3-7-18-24/h2-8,11-12,15-18H,9-10,13-14,19-20H2,1H3/q+1.
What are the key properties of 1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium?
1-methyl-2,6-bis(3-phenoxypropyl)pyridin-1-ium has a molecular weight of 362.49 g/mol, XLogP of 4.53, 10 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-phenoxypropyl)pyridin-1-ium is sourced from PubChem (CID 71604552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).