2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine

C21H21FN3+ — CID 23787835

IUPAC2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine
SMILESCc1ccnc(-c2cc(/C=C/c3ccc(F)cc3)cc[n+]2CCN)c1
InChIInChI=1S/C21H21FN3/c1-16-8-11-24-20(14-16)21-15-18(9-12-25(21)13-10-23)3-2-17-4-6-19(22)7-5-17/h2-9,11-12,14-15H,10,13,23H2,1H3/q+1/b3-2+
InChIKeyGSOOYUVZPMBWBR-NSCUHMNNSA-N
MW334.42 g/mol
LogP3.61
Rot. Bonds5

About 2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine

2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine (PubChem CID 23787835) has the molecular formula C21H21FN3+ and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine
PubChem CID23787835
Molecular FormulaC21H21FN3+
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine
SMILESCc1ccnc(-c2cc(/C=C/c3ccc(F)cc3)cc[n+]2CCN)c1
InChIInChI=1S/C21H21FN3/c1-16-8-11-24-20(14-16)21-15-18(9-12-25(21)13-10-23)3-2-17-4-6-19(22)7-5-17/h2-9,11-12,14-15H,10,13,23H2,1H3/q+1/b3-2+
InChIKeyGSOOYUVZPMBWBR-NSCUHMNNSA-N
XLogP3.61
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine (CID 23787835) is 2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine is Cc1ccnc(-c2cc(/C=C/c3ccc(F)cc3)cc[n+]2CCN)c1.
What is the InChIKey of 2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
The InChIKey is GSOOYUVZPMBWBR-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H21FN3/c1-16-8-11-24-20(14-16)21-15-18(9-12-25(21)13-10-23)3-2-17-4-6-19(22)7-5-17/h2-9,11-12,14-15H,10,13,23H2,1H3/q+1/b3-2+.
What are the key properties of 2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine?
2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine has a molecular weight of 334.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2-(4-methyl-2-pyridinyl)pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23787835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).