4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline

C18H21N2+ — CID 155451560

IUPAC4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline
SMILESCC[n+]1ccccc1/C=C/C=C/c1ccc(NC)cc1
InChIInChI=1S/C18H20N2/c1-3-20-15-7-6-10-18(20)9-5-4-8-16-11-13-17(19-2)14-12-16/h4-15H,3H2,1-2H3/p+1
InChIKeySXUWHHQBUSDLNK-UHFFFAOYSA-O
MW265.38 g/mol
LogP3.76
Rot. Bonds5

About 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline

4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline (PubChem CID 155451560) has the molecular formula C18H21N2+ and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline
PubChem CID155451560
Molecular FormulaC18H21N2+
Molecular Weight265.38 g/mol
Exact Mass265.17
IUPAC Name4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline
SMILESCC[n+]1ccccc1/C=C/C=C/c1ccc(NC)cc1
InChIInChI=1S/C18H20N2/c1-3-20-15-7-6-10-18(20)9-5-4-8-16-11-13-17(19-2)14-12-16/h4-15H,3H2,1-2H3/p+1
InChIKeySXUWHHQBUSDLNK-UHFFFAOYSA-O
XLogP3.76
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline?
The IUPAC name of 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline (CID 155451560) is 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline.
What is the SMILES notation for 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline?
The canonical SMILES for 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline is CC[n+]1ccccc1/C=C/C=C/c1ccc(NC)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline?
The InChIKey is SXUWHHQBUSDLNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2/c1-3-20-15-7-6-10-18(20)9-5-4-8-16-11-13-17(19-2)14-12-16/h4-15H,3H2,1-2H3/p+1.
What are the key properties of 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline?
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline has a molecular weight of 265.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline is sourced from PubChem (CID 155451560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).