(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one

C25H34NO2+ — CID 71593856

IUPAC(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCC[n+]1ccc(/C=C/C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C25H34NO2/c1-3-4-5-6-7-8-9-12-19-26-20-17-22(18-21-26)15-16-24(27)23-13-10-11-14-25(23)28-2/h10-11,13-18,20-21H,3-9,12,19H2,1-2H3/q+1/b16-15+
InChIKeyZTRRVJNGIPNTDK-FOCLMDBBSA-N
MW380.55 g/mol
LogP6.02
Rot. Bonds13

About (E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one

(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 71593856) has the molecular formula C25H34NO2+ and a molecular weight of 380.55 g/mol. Its IUPAC name is (E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID71593856
Molecular FormulaC25H34NO2+
Molecular Weight380.55 g/mol
Exact Mass380.26
IUPAC Name(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCC[n+]1ccc(/C=C/C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C25H34NO2/c1-3-4-5-6-7-8-9-12-19-26-20-17-22(18-21-26)15-16-24(27)23-13-10-11-14-25(23)28-2/h10-11,13-18,20-21H,3-9,12,19H2,1-2H3/q+1/b16-15+
InChIKeyZTRRVJNGIPNTDK-FOCLMDBBSA-N
XLogP6.02
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one (CID 71593856) is (E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one is CCCCCCCCCC[n+]1ccc(/C=C/C(=O)c2ccccc2OC)cc1.
What is the InChIKey of (E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ZTRRVJNGIPNTDK-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H34NO2/c1-3-4-5-6-7-8-9-12-19-26-20-17-22(18-21-26)15-16-24(27)23-13-10-11-14-25(23)28-2/h10-11,13-18,20-21H,3-9,12,19H2,1-2H3/q+1/b16-15+.
What are the key properties of (E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one?
(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 380.55 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71593856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).