2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide

C22H27Br4NO2 — CID 173170391

IUPAC2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide
SMILESBr.Br.COc1ccc2cc(C(=O)CBr)ccc2c1.C[N+](C)(C)c1ccccc1.[Br-]
InChIInChI=1S/C13H11BrO2.C9H14N.3BrH/c1-16-12-5-4-9-6-11(13(15)8-14)3-2-10(9)7-12;1-10(2,3)9-7-5-4-6-8-9;;;/h2-7H,8H2,1H3;4-8H,1-3H3;3*1H/q;+1;;;/p-1
InChIKeyOQGAVKRGBRNMHW-UHFFFAOYSA-M
MW657.08 g/mol
LogP3.47
Rot. Bonds4

About 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide

2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide (PubChem CID 173170391) has the molecular formula C22H27Br4NO2 and a molecular weight of 657.08 g/mol. Its IUPAC name is 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide.

Molecular Properties

Compound Name2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide
PubChem CID173170391
Molecular FormulaC22H27Br4NO2
Molecular Weight657.08 g/mol
Exact Mass652.88
IUPAC Name2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide
SMILESBr.Br.COc1ccc2cc(C(=O)CBr)ccc2c1.C[N+](C)(C)c1ccccc1.[Br-]
InChIInChI=1S/C13H11BrO2.C9H14N.3BrH/c1-16-12-5-4-9-6-11(13(15)8-14)3-2-10(9)7-12;1-10(2,3)9-7-5-4-6-8-9;;;/h2-7H,8H2,1H3;4-8H,1-3H3;3*1H/q;+1;;;/p-1
InChIKeyOQGAVKRGBRNMHW-UHFFFAOYSA-M
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.08
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
3-amino-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 116915440
1,5-bis(6-methoxynaphthalen-2-yl)-3-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]pentane-1,5-dione
CID 10793824
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]azanium chloride
CID 141138578
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298740
2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid
CID 146004513
2-bromo-1-(6-methylnaphthalen-2-yl)ethanone
CID 12698900
2-bromo-1-(6-methoxy-2-phenylquinolin-3-yl)ethanone;hydrobromide
CID 45050250
2-(2,2-difluoro-1-phenylethenyl)-6-methoxynaphthalene
CID 132933173
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)ethanone
CID 135061178

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide?
The IUPAC name of 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide (CID 173170391) is 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide.
What is the SMILES notation for 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide?
The canonical SMILES for 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide is Br.Br.COc1ccc2cc(C(=O)CBr)ccc2c1.C[N+](C)(C)c1ccccc1.[Br-].
What is the InChIKey of 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide?
The InChIKey is OQGAVKRGBRNMHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11BrO2.C9H14N.3BrH/c1-16-12-5-4-9-6-11(13(15)8-14)3-2-10(9)7-12;1-10(2,3)9-7-5-4-6-8-9;;;/h2-7H,8H2,1H3;4-8H,1-3H3;3*1H/q;+1;;;/p-1.
What are the key properties of 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide?
2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide has a molecular weight of 657.08 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-methoxynaphthalen-2-yl)ethanone;trimethyl(phenyl)azanium;bromide;dihydrobromide is sourced from PubChem (CID 173170391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).