3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium

C14H13Cl2NO2 — CID 4200936

IUPAC3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium
SMILESCc1ccc(Oc2c(Cl)c(C)[n+]([O-])c(C)c2Cl)cc1
InChIInChI=1S/C14H13Cl2NO2/c1-8-4-6-11(7-5-8)19-14-12(15)9(2)17(18)10(3)13(14)16/h4-7H,1-3H3
InChIKeyYXNRBTWSYWDPAN-UHFFFAOYSA-N
MW298.17 g/mol
LogP4.34
Rot. Bonds2

About 3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium

3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium (PubChem CID 4200936) has the molecular formula C14H13Cl2NO2 and a molecular weight of 298.17 g/mol. Its IUPAC name is 3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium
PubChem CID4200936
Molecular FormulaC14H13Cl2NO2
Molecular Weight298.17 g/mol
Exact Mass297.03
IUPAC Name3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium
SMILESCc1ccc(Oc2c(Cl)c(C)[n+]([O-])c(C)c2Cl)cc1
InChIInChI=1S/C14H13Cl2NO2/c1-8-4-6-11(7-5-8)19-14-12(15)9(2)17(18)10(3)13(14)16/h4-7H,1-3H3
InChIKeyYXNRBTWSYWDPAN-UHFFFAOYSA-N
XLogP4.34
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium?
The IUPAC name of 3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium (CID 4200936) is 3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium.
What is the SMILES notation for 3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium?
The canonical SMILES for 3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium is Cc1ccc(Oc2c(Cl)c(C)[n+]([O-])c(C)c2Cl)cc1.
What is the InChIKey of 3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium?
The InChIKey is YXNRBTWSYWDPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2/c1-8-4-6-11(7-5-8)19-14-12(15)9(2)17(18)10(3)13(14)16/h4-7H,1-3H3.
What are the key properties of 3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium?
3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium has a molecular weight of 298.17 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2,6-dimethyl-4-(4-methylphenoxy)-1-oxidopyridin-1-ium is sourced from PubChem (CID 4200936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).