2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate

C19H11Cl10NO2 — CID 139194533

IUPAC2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate
SMILESCc1ccc(C)[nH+]c1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H9N.2C6HCl5O/c1-6-3-4-7(2)8-5-6;2*7-1-2(8)4(10)6(12)5(11)3(1)9/h3-5H,1-2H3;2*12H
InChIKeyHLZIZILVMIBWMD-UHFFFAOYSA-N
MW639.83 g/mol
LogP9.80
Rot. Bonds

About 2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate

2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate (PubChem CID 139194533) has the molecular formula C19H11Cl10NO2 and a molecular weight of 639.83 g/mol. Its IUPAC name is 2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate.

Molecular Properties

Compound Name2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate
PubChem CID139194533
Molecular FormulaC19H11Cl10NO2
Molecular Weight639.83 g/mol
Exact Mass634.77
IUPAC Name2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate
SMILESCc1ccc(C)[nH+]c1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H9N.2C6HCl5O/c1-6-3-4-7(2)8-5-6;2*7-1-2(8)4(10)6(12)5(11)3(1)9/h3-5H,1-2H3;2*12H
InChIKeyHLZIZILVMIBWMD-UHFFFAOYSA-N
XLogP9.80
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.83
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate?
The IUPAC name of 2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate (CID 139194533) is 2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate.
What is the SMILES notation for 2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate?
The canonical SMILES for 2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate is Cc1ccc(C)[nH+]c1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate?
The InChIKey is HLZIZILVMIBWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.2C6HCl5O/c1-6-3-4-7(2)8-5-6;2*7-1-2(8)4(10)6(12)5(11)3(1)9/h3-5H,1-2H3;2*12H.
What are the key properties of 2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate?
2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate has a molecular weight of 639.83 g/mol, XLogP of 9.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyridin-1-ium;2,3,4,5,6-pentachlorophenol;2,3,4,5,6-pentachlorophenolate is sourced from PubChem (CID 139194533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).