2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium

C18H14Cl2NO+ — CID 44567403

IUPAC2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C18H14Cl2NO/c1-21-11-3-2-4-14(21)6-7-15-8-10-18(22-15)16-9-5-13(19)12-17(16)20/h2-12H,1H3/q+1/b7-6+
InChIKeyCVORWCXSRANFCH-VOTSOKGWSA-N
MW331.22 g/mol
LogP5.25
Rot. Bonds3

About 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium

2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium (PubChem CID 44567403) has the molecular formula C18H14Cl2NO+ and a molecular weight of 331.22 g/mol. Its IUPAC name is 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium
PubChem CID44567403
Molecular FormulaC18H14Cl2NO+
Molecular Weight331.22 g/mol
Exact Mass330.04
IUPAC Name2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C18H14Cl2NO/c1-21-11-3-2-4-14(21)6-7-15-8-10-18(22-15)16-9-5-13(19)12-17(16)20/h2-12H,1H3/q+1/b7-6+
InChIKeyCVORWCXSRANFCH-VOTSOKGWSA-N
XLogP5.25
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.22
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium (CID 44567403) is 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium is C[n+]1ccccc1/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium?
The InChIKey is CVORWCXSRANFCH-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H14Cl2NO/c1-21-11-3-2-4-14(21)6-7-15-8-10-18(22-15)16-9-5-13(19)12-17(16)20/h2-12H,1H3/q+1/b7-6+.
What are the key properties of 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium?
2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium has a molecular weight of 331.22 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 44567403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).