1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide

C23H20BrNO3 — CID 16682255

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc2c(c1)OCCO2.[Br-]
InChIInChI=1S/C23H20NO3.BrH/c25-21(20-8-9-22-23(16-20)27-15-14-26-22)17-24-12-10-19(11-13-24)7-6-18-4-2-1-3-5-18;/h1-13,16H,14-15,17H2;1H/q+1;/p-1/b7-6+;
InChIKeyZRJVMJROYYLVHQ-UHDJGPCESA-M
MW438.32 g/mol
LogP0.80
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide (PubChem CID 16682255) has the molecular formula C23H20BrNO3 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
PubChem CID16682255
Molecular FormulaC23H20BrNO3
Molecular Weight438.32 g/mol
Exact Mass437.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc2c(c1)OCCO2.[Br-]
InChIInChI=1S/C23H20NO3.BrH/c25-21(20-8-9-22-23(16-20)27-15-14-26-22)17-24-12-10-19(11-13-24)7-6-18-4-2-1-3-5-18;/h1-13,16H,14-15,17H2;1H/q+1;/p-1/b7-6+;
InChIKeyZRJVMJROYYLVHQ-UHDJGPCESA-M
XLogP0.80
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Papaveraldine
CID 96932
3-Methoxy-4-(pyridin-4-ylmethoxy)benzaldehyde
CID 759793
Pseudocoralyne
CID 72351
N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
CID 134823958
(2E)-2-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide
CID 137651178
Cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335
(3Z)-3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6,7-dimethoxy-1H-isochromen-4-one bromide
CID 168283546
ST51003480
CID 5336233
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 9119439
1-(3,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5468167
2-[[Acetyl[3-methoxy-4-(tetradecyloxy)benzoyl]amino]methyl]-1-methylpyridinium iodide
CID 10100640
AS2QT83Y3Z
CID 10112210

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide (CID 16682255) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide is O=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc2c(c1)OCCO2.[Br-].
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
The InChIKey is ZRJVMJROYYLVHQ-UHDJGPCESA-M. The full InChI is InChI=1S/C23H20NO3.BrH/c25-21(20-8-9-22-23(16-20)27-15-14-26-22)17-24-12-10-19(11-13-24)7-6-18-4-2-1-3-5-18;/h1-13,16H,14-15,17H2;1H/q+1;/p-1/b7-6+;.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide has a molecular weight of 438.32 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 16682255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).