2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide

C18H20BrNO — CID 45112216

IUPAC2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
SMILESCc1cccc[n+]1CC(=O)c1ccc2c(c1)CCCC2.[Br-]
InChIInChI=1S/C18H20NO.BrH/c1-14-6-4-5-11-19(14)13-18(20)17-10-9-15-7-2-3-8-16(15)12-17;/h4-6,9-12H,2-3,7-8,13H2,1H3;1H/q+1;/p-1
InChIKeyVMFYGCBFGKTSBS-UHFFFAOYSA-M
MW346.27 g/mol
LogP0.05
Rot. Bonds3

About 2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide

2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide (PubChem CID 45112216) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide.

Molecular Properties

Compound Name2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
PubChem CID45112216
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
SMILESCc1cccc[n+]1CC(=O)c1ccc2c(c1)CCCC2.[Br-]
InChIInChI=1S/C18H20NO.BrH/c1-14-6-4-5-11-19(14)13-18(20)17-10-9-15-7-2-3-8-16(15)12-17;/h4-6,9-12H,2-3,7-8,13H2,1H3;1H/q+1;/p-1
InChIKeyVMFYGCBFGKTSBS-UHFFFAOYSA-M
XLogP0.05
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112218
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
2-methylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 116830081
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
2-phenylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050707
2-(3,4-dimethylphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 63490239
2-ethylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050708
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
2-(2-hydroxyethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82101380

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide?
The IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide (CID 45112216) is 2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide.
What is the SMILES notation for 2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide?
The canonical SMILES for 2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide is Cc1cccc[n+]1CC(=O)c1ccc2c(c1)CCCC2.[Br-].
What is the InChIKey of 2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide?
The InChIKey is VMFYGCBFGKTSBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20NO.BrH/c1-14-6-4-5-11-19(14)13-18(20)17-10-9-15-7-2-3-8-16(15)12-17;/h4-6,9-12H,2-3,7-8,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide?
2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide has a molecular weight of 346.27 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide is sourced from PubChem (CID 45112216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).