5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride

C33H45Cl4NO2 — CID 67467806

IUPAC5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl.[Cl-]
InChIInChI=1S/C21H38N.C12H7Cl3O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16;/h15,17-18,20-21H,2-14,16,19H2,1H3;1-6,16H;1H/q+1;;/p-1
InChIKeyZVJWRKIVMJXPQV-UHFFFAOYSA-M
MW629.54 g/mol
LogP8.60
Rot. Bonds17

About 5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride

5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride (PubChem CID 67467806) has the molecular formula C33H45Cl4NO2 and a molecular weight of 629.54 g/mol. Its IUPAC name is 5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride.

Molecular Properties

Compound Name5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride
PubChem CID67467806
Molecular FormulaC33H45Cl4NO2
Molecular Weight629.54 g/mol
Exact Mass627.22
IUPAC Name5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl.[Cl-]
InChIInChI=1S/C21H38N.C12H7Cl3O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16;/h15,17-18,20-21H,2-14,16,19H2,1H3;1-6,16H;1H/q+1;;/p-1
InChIKeyZVJWRKIVMJXPQV-UHFFFAOYSA-M
XLogP8.60
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.54
LogP ≤ 58.60
H-Bond Donors ≤ 51
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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Related Compounds

5-chloro-2-(2,4-dichlorophenoxy)phenol;ethanol
CID 67724550
5-butyl-2-(2,4-dichlorophenoxy)phenol
CID 25023960
2-(2,4-dichlorophenoxy)-5-ethylphenol
CID 25023958
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid
CID 67533473
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 87201530
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 66601504
2-butyl-1-carbamimidoylguanidine;5-chloro-2-(2,4-dichlorophenoxy)phenol;hydrochloride
CID 176541548
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride?
The IUPAC name of 5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride (CID 67467806) is 5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride.
What is the SMILES notation for 5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride?
The canonical SMILES for 5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride is CCCCCCCCCCCCCCCC[n+]1ccccc1.Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl.[Cl-].
What is the InChIKey of 5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride?
The InChIKey is ZVJWRKIVMJXPQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C12H7Cl3O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16;/h15,17-18,20-21H,2-14,16,19H2,1H3;1-6,16H;1H/q+1;;/p-1.
What are the key properties of 5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride?
5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride has a molecular weight of 629.54 g/mol, XLogP of 8.60, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride is sourced from PubChem (CID 67467806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).