2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide

C21H22BrNO — CID 45051239

IUPAC2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
SMILESCC(C)(C)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C21H22NO.BrH/c1-21(2,3)19-10-12-22(13-11-19)15-20(23)18-9-8-16-6-4-5-7-17(16)14-18;/h4-14H,15H2,1-3H3;1H/q+1;/p-1
InChIKeyGUIDPLKVUSLNDX-UHFFFAOYSA-M
MW384.32 g/mol
LogP1.31
Rot. Bonds3

About 2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide

2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide (PubChem CID 45051239) has the molecular formula C21H22BrNO and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide.

Molecular Properties

Compound Name2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
PubChem CID45051239
Molecular FormulaC21H22BrNO
Molecular Weight384.32 g/mol
Exact Mass383.09
IUPAC Name2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
SMILESCC(C)(C)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C21H22NO.BrH/c1-21(2,3)19-10-12-22(13-11-19)15-20(23)18-9-8-16-6-4-5-7-17(16)14-18;/h4-14H,15H2,1-3H3;1H/q+1;/p-1
InChIKeyGUIDPLKVUSLNDX-UHFFFAOYSA-M
XLogP1.31
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 51.31
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-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide
CID 170860200
2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
CID 60645601
2-phenacylisoquinolin-2-ium-6-carboxylic acid
CID 139739963
2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 21104718
ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide
CID 173235751
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
CID 88820015
4-tert-butyl-N-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]benzamide
CID 16867364
3-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-1-one
CID 116608473
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778
1-[4-[2-(4-tert-butylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90486722
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide?
The IUPAC name of 2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide (CID 45051239) is 2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide.
What is the SMILES notation for 2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide?
The canonical SMILES for 2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide is CC(C)(C)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1.[Br-].
What is the InChIKey of 2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide?
The InChIKey is GUIDPLKVUSLNDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22NO.BrH/c1-21(2,3)19-10-12-22(13-11-19)15-20(23)18-9-8-16-6-4-5-7-17(16)14-18;/h4-14H,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide?
2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide has a molecular weight of 384.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 45051239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).