2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

C15H15Cl2N2+ — CID 23872665

IUPAC2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESNCC[n+]1ccccc1/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2N2/c16-14-7-5-12(11-15(14)17)4-6-13-3-1-2-9-19(13)10-8-18/h1-7,9,11H,8,10,18H2/q+1/b6-4+
InChIKeyMMLGUFATAFNSOX-GQCTYLIASA-N
MW294.21 g/mol
LogP3.41
Rot. Bonds4

About 2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 23872665) has the molecular formula C15H15Cl2N2+ and a molecular weight of 294.21 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID23872665
Molecular FormulaC15H15Cl2N2+
Molecular Weight294.21 g/mol
Exact Mass293.06
IUPAC Name2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESNCC[n+]1ccccc1/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2N2/c16-14-7-5-12(11-15(14)17)4-6-13-3-1-2-9-19(13)10-8-18/h1-7,9,11H,8,10,18H2/q+1/b6-4+
InChIKeyMMLGUFATAFNSOX-GQCTYLIASA-N
XLogP3.41
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (CID 23872665) is 2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is NCC[n+]1ccccc1/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is MMLGUFATAFNSOX-GQCTYLIASA-N. The full InChI is InChI=1S/C15H15Cl2N2/c16-14-7-5-12(11-15(14)17)4-6-13-3-1-2-9-19(13)10-8-18/h1-7,9,11H,8,10,18H2/q+1/b6-4+.
What are the key properties of 2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 294.21 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23872665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).