2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride

C20H15Cl5N2O2 — CID 171376113

IUPAC2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride
SMILESCl.[O-]/C(COc1ccc(Cl)c(Cl)c1)=N\c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C20H14Cl4N2O2.ClH/c21-16-5-3-13(8-18(16)23)10-26-7-1-2-14(11-26)25-20(27)12-28-15-4-6-17(22)19(24)9-15;/h1-9,11H,10,12H2;1H
InChIKeyJKIIKANUVQAEAU-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.53
Rot. Bonds6

About 2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride

2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride (PubChem CID 171376113) has the molecular formula C20H15Cl5N2O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride
PubChem CID171376113
Molecular FormulaC20H15Cl5N2O2
Molecular Weight492.62 g/mol
Exact Mass489.96
IUPAC Name2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride
SMILESCl.[O-]/C(COc1ccc(Cl)c(Cl)c1)=N\c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C20H14Cl4N2O2.ClH/c21-16-5-3-13(8-18(16)23)10-26-7-1-2-14(11-26)25-20(27)12-28-15-4-6-17(22)19(24)9-15;/h1-9,11H,10,12H2;1H
InChIKeyJKIIKANUVQAEAU-UHFFFAOYSA-N
XLogP5.53
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride (CID 171376113) is 2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride is Cl.[O-]/C(COc1ccc(Cl)c(Cl)c1)=N\c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride?
The InChIKey is JKIIKANUVQAEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4N2O2.ClH/c21-16-5-3-13(8-18(16)23)10-26-7-1-2-14(11-26)25-20(27)12-28-15-4-6-17(22)19(24)9-15;/h1-9,11H,10,12H2;1H.
What are the key properties of 2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride?
2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride has a molecular weight of 492.62 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-N-[1-[(3,4-dichlorophenyl)methyl]pyridin-1-ium-3-yl]ethanimidate;hydrochloride is sourced from PubChem (CID 171376113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).