4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium

C21H19BrNO2+ — CID 36583122

IUPAC4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium
SMILESBrc1cc2c(cc1C[n+]1ccc(Cc3ccccc3)cc1)OCCO2
InChIInChI=1S/C21H19BrNO2/c22-19-14-21-20(24-10-11-25-21)13-18(19)15-23-8-6-17(7-9-23)12-16-4-2-1-3-5-16/h1-9,13-14H,10-12,15H2/q+1
InChIKeyJSSLIROQNGNMEV-UHFFFAOYSA-N
MW397.29 g/mol
LogP4.15
Rot. Bonds4

About 4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium

4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium (PubChem CID 36583122) has the molecular formula C21H19BrNO2+ and a molecular weight of 397.29 g/mol. Its IUPAC name is 4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium
PubChem CID36583122
Molecular FormulaC21H19BrNO2+
Molecular Weight397.29 g/mol
Exact Mass396.06
IUPAC Name4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium
SMILESBrc1cc2c(cc1C[n+]1ccc(Cc3ccccc3)cc1)OCCO2
InChIInChI=1S/C21H19BrNO2/c22-19-14-21-20(24-10-11-25-21)13-18(19)15-23-8-6-17(7-9-23)12-16-4-2-1-3-5-16/h1-9,13-14H,10-12,15H2/q+1
InChIKeyJSSLIROQNGNMEV-UHFFFAOYSA-N
XLogP4.15
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride
CID 78842425
4-benzyl-1-[(2,4-dichlorophenyl)methyl]pyridin-1-ium
CID 8860257
4-benzyl-1-[(2-methoxyphenyl)methyl]pyridin-1-ium
CID 8860166
2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol
CID 23947036
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide
CID 8966941
6-bromo-7-[[(E)-3-phenylprop-2-enyl]sulfinylmethyl]-2,3-dihydro-1,4-benzodioxine
CID 75414170
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877
6-benzyl-1,3-benzodioxol-5-ol
CID 14640212
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline
CID 61028059
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one
CID 43340527
4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31840468

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium?
The IUPAC name of 4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium (CID 36583122) is 4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium.
What is the SMILES notation for 4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium?
The canonical SMILES for 4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium is Brc1cc2c(cc1C[n+]1ccc(Cc3ccccc3)cc1)OCCO2.
What is the InChIKey of 4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium?
The InChIKey is JSSLIROQNGNMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrNO2/c22-19-14-21-20(24-10-11-25-21)13-18(19)15-23-8-6-17(7-9-23)12-16-4-2-1-3-5-16/h1-9,13-14H,10-12,15H2/q+1.
What are the key properties of 4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium?
4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium has a molecular weight of 397.29 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-1-ium is sourced from PubChem (CID 36583122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).