1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide

C16H17Br2NO4 — CID 53344106

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide
SMILESCOc1cc[n+](CC(=O)c2cc(OC)c(OC)cc2Br)cc1.[Br-]
InChIInChI=1S/C16H17BrNO4.BrH/c1-20-11-4-6-18(7-5-11)10-14(19)12-8-15(21-2)16(22-3)9-13(12)17;/h4-9H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyGRDZQIGWFPLTOW-UHFFFAOYSA-M
MW447.12 g/mol
LogP-0.35
Rot. Bonds6

About 1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide

1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide (PubChem CID 53344106) has the molecular formula C16H17Br2NO4 and a molecular weight of 447.12 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide
PubChem CID53344106
Molecular FormulaC16H17Br2NO4
Molecular Weight447.12 g/mol
Exact Mass444.95
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide
SMILESCOc1cc[n+](CC(=O)c2cc(OC)c(OC)cc2Br)cc1.[Br-]
InChIInChI=1S/C16H17BrNO4.BrH/c1-20-11-4-6-18(7-5-11)10-14(19)12-8-15(21-2)16(22-3)9-13(12)17;/h4-9H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyGRDZQIGWFPLTOW-UHFFFAOYSA-M
XLogP-0.35
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.12
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone
CID 4651882
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327007
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4155155
1-(4-methoxyphenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44722187
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047405
1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
CID 22734952
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
CID 103162365
2-bromo-N,4,5-trimethoxy-N-methylbenzamide
CID 90127344

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide (CID 53344106) is 1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide is COc1cc[n+](CC(=O)c2cc(OC)c(OC)cc2Br)cc1.[Br-].
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is GRDZQIGWFPLTOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17BrNO4.BrH/c1-20-11-4-6-18(7-5-11)10-14(19)12-8-15(21-2)16(22-3)9-13(12)17;/h4-9H,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide?
1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 447.12 g/mol, XLogP of -0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 53344106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).