2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium

C24H26Cl2NO2+ — CID 71604558

IUPAC2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium
SMILESC[n+]1c(CCCOc2cccc(Cl)c2)cccc1CCCOc1cccc(Cl)c1
InChIInChI=1S/C24H26Cl2NO2/c1-27-21(11-5-15-28-23-13-2-7-19(25)17-23)9-4-10-22(27)12-6-16-29-24-14-3-8-20(26)18-24/h2-4,7-10,13-14,17-18H,5-6,11-12,15-16H2,1H3/q+1
InChIKeyQFFKVCQMDMVJGD-UHFFFAOYSA-N
MW431.38 g/mol
LogP5.84
Rot. Bonds10

About 2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium

2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium (PubChem CID 71604558) has the molecular formula C24H26Cl2NO2+ and a molecular weight of 431.38 g/mol. Its IUPAC name is 2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium
PubChem CID71604558
Molecular FormulaC24H26Cl2NO2+
Molecular Weight431.38 g/mol
Exact Mass430.13
IUPAC Name2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium
SMILESC[n+]1c(CCCOc2cccc(Cl)c2)cccc1CCCOc1cccc(Cl)c1
InChIInChI=1S/C24H26Cl2NO2/c1-27-21(11-5-15-28-23-13-2-7-19(25)17-23)9-4-10-22(27)12-6-16-29-24-14-3-8-20(26)18-24/h2-4,7-10,13-14,17-18H,5-6,11-12,15-16H2,1H3/q+1
InChIKeyQFFKVCQMDMVJGD-UHFFFAOYSA-N
XLogP5.84
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.84
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 2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium?
The IUPAC name of 2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium (CID 71604558) is 2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium is C[n+]1c(CCCOc2cccc(Cl)c2)cccc1CCCOc1cccc(Cl)c1.
What is the InChIKey of 2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium?
The InChIKey is QFFKVCQMDMVJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2NO2/c1-27-21(11-5-15-28-23-13-2-7-19(25)17-23)9-4-10-22(27)12-6-16-29-24-14-3-8-20(26)18-24/h2-4,7-10,13-14,17-18H,5-6,11-12,15-16H2,1H3/q+1.
What are the key properties of 2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium?
2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium has a molecular weight of 431.38 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-(3-chlorophenoxy)propyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 71604558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).