2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide

C20H20BrNO3 — CID 139214699

IUPAC2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide
SMILESCOc1cc2cc[n+](CC(=O)c3ccccc3)c(C)c2cc1OC.[Br-]
InChIInChI=1S/C20H20NO3.BrH/c1-14-17-12-20(24-3)19(23-2)11-16(17)9-10-21(14)13-18(22)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1
InChIKeyWSAPVCCSJJJFAA-UHFFFAOYSA-M
MW402.29 g/mol
LogP0.34
Rot. Bonds5

About 2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide

2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide (PubChem CID 139214699) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide
PubChem CID139214699
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide
SMILESCOc1cc2cc[n+](CC(=O)c3ccccc3)c(C)c2cc1OC.[Br-]
InChIInChI=1S/C20H20NO3.BrH/c1-14-17-12-20(24-3)19(23-2)11-16(17)9-10-21(14)13-18(22)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1
InChIKeyWSAPVCCSJJJFAA-UHFFFAOYSA-M
XLogP0.34
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 50.34
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

2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
CID 17139511
2-[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
CID 17255920
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
2-(4-amino-2,3-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone
CID 3094228
2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide
CID 2852124
1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone
CID 139739608
2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139740482
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide (CID 139214699) is 2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide is COc1cc2cc[n+](CC(=O)c3ccccc3)c(C)c2cc1OC.[Br-].
What is the InChIKey of 2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide?
The InChIKey is WSAPVCCSJJJFAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20NO3.BrH/c1-14-17-12-20(24-3)19(23-2)11-16(17)9-10-21(14)13-18(22)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide?
2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide has a molecular weight of 402.29 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide is sourced from PubChem (CID 139214699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).