(E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide

C23H17Br2NO2 — CID 122195607

IUPAC(E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide
SMILESO=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2cc(Br)ccc2o1.[Br-]
InChIInChI=1S/C23H17BrNO2.BrH/c24-20-9-11-22-19(13-20)14-23(27-22)21(26)10-8-18-7-4-12-25(16-18)15-17-5-2-1-3-6-17;/h1-14,16H,15H2;1H/q+1;/p-1/b10-8+;
InChIKeyMFNBYCDWVGCUNZ-VRTOBVRTSA-M
MW499.20 g/mol
LogP2.43
Rot. Bonds5

About (E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide

(E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide (PubChem CID 122195607) has the molecular formula C23H17Br2NO2 and a molecular weight of 499.20 g/mol. Its IUPAC name is (E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide
PubChem CID122195607
Molecular FormulaC23H17Br2NO2
Molecular Weight499.20 g/mol
Exact Mass496.96
IUPAC Name(E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide
SMILESO=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2cc(Br)ccc2o1.[Br-]
InChIInChI=1S/C23H17BrNO2.BrH/c24-20-9-11-22-19(13-20)14-23(27-22)21(26)10-8-18-7-4-12-25(16-18)15-17-5-2-1-3-6-17;/h1-14,16H,15H2;1H/q+1;/p-1/b10-8+;
InChIKeyMFNBYCDWVGCUNZ-VRTOBVRTSA-M
XLogP2.43
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.20
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide?
The IUPAC name of (E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide (CID 122195607) is (E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide.
What is the SMILES notation for (E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide?
The canonical SMILES for (E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide is O=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2cc(Br)ccc2o1.[Br-].
What is the InChIKey of (E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide?
The InChIKey is MFNBYCDWVGCUNZ-VRTOBVRTSA-M. The full InChI is InChI=1S/C23H17BrNO2.BrH/c24-20-9-11-22-19(13-20)14-23(27-22)21(26)10-8-18-7-4-12-25(16-18)15-17-5-2-1-3-6-17;/h1-14,16H,15H2;1H/q+1;/p-1/b10-8+;.
What are the key properties of (E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide?
(E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide has a molecular weight of 499.20 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide is sourced from PubChem (CID 122195607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).