2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

C16H19N2+ — CID 23815996

IUPAC2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESCc1cccc(/C=C/c2cccc[n+]2CCN)c1
InChIInChI=1S/C16H19N2/c1-14-5-4-6-15(13-14)8-9-16-7-2-3-11-18(16)12-10-17/h2-9,11,13H,10,12,17H2,1H3/q+1/b9-8+
InChIKeyLEXORUQGZSICRY-CMDGGOBGSA-N
MW239.34 g/mol
LogP2.41
Rot. Bonds4

About 2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 23815996) has the molecular formula C16H19N2+ and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID23815996
Molecular FormulaC16H19N2+
Molecular Weight239.34 g/mol
Exact Mass239.15
IUPAC Name2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESCc1cccc(/C=C/c2cccc[n+]2CCN)c1
InChIInChI=1S/C16H19N2/c1-14-5-4-6-15(13-14)8-9-16-7-2-3-11-18(16)12-10-17/h2-9,11,13H,10,12,17H2,1H3/q+1/b9-8+
InChIKeyLEXORUQGZSICRY-CMDGGOBGSA-N
XLogP2.41
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.41
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-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (CID 23815996) is 2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is Cc1cccc(/C=C/c2cccc[n+]2CCN)c1.
What is the InChIKey of 2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is LEXORUQGZSICRY-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H19N2/c1-14-5-4-6-15(13-14)8-9-16-7-2-3-11-18(16)12-10-17/h2-9,11,13H,10,12,17H2,1H3/q+1/b9-8+.
What are the key properties of 2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 239.34 g/mol, XLogP of 2.41, 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-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23815996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).