2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

C23H19F4N2+ — CID 23816671

IUPAC2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESNCC[n+]1c(/C=C/c2cc(F)ccc2F)cccc1/C=C/c1cc(F)ccc1F
InChIInChI=1S/C23H19F4N2/c24-18-6-10-22(26)16(14-18)4-8-20-2-1-3-21(29(20)13-12-28)9-5-17-15-19(25)7-11-23(17)27/h1-11,14-15H,12-13,28H2/q+1/b8-4+,9-5+
InChIKeyHIEKWDRETXWEEH-KBXRYBNXSA-N
MW399.41 g/mol
LogP4.83
Rot. Bonds6

About 2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 23816671) has the molecular formula C23H19F4N2+ and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID23816671
Molecular FormulaC23H19F4N2+
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESNCC[n+]1c(/C=C/c2cc(F)ccc2F)cccc1/C=C/c1cc(F)ccc1F
InChIInChI=1S/C23H19F4N2/c24-18-6-10-22(26)16(14-18)4-8-20-2-1-3-21(29(20)13-12-28)9-5-17-15-19(25)7-11-23(17)27/h1-11,14-15H,12-13,28H2/q+1/b8-4+,9-5+
InChIKeyHIEKWDRETXWEEH-KBXRYBNXSA-N
XLogP4.83
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.83
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-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (CID 23816671) is 2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is NCC[n+]1c(/C=C/c2cc(F)ccc2F)cccc1/C=C/c1cc(F)ccc1F.
What is the InChIKey of 2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is HIEKWDRETXWEEH-KBXRYBNXSA-N. The full InChI is InChI=1S/C23H19F4N2/c24-18-6-10-22(26)16(14-18)4-8-20-2-1-3-21(29(20)13-12-28)9-5-17-15-19(25)7-11-23(17)27/h1-11,14-15H,12-13,28H2/q+1/b8-4+,9-5+.
What are the key properties of 2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 399.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-(2,5-difluorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23816671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).