Ammonium, (2-hydroxy-5-(1,1,3,3-tetramethylbutyl)benzyl)trimethyl-, bromide, dimethylcarbamate (ester)

HCID 48683

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Basic information

CAS: 66967-98-4
Standard SMILES: CN(C)C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1C[N+](C)(C)C.[Br-]
InChIKey: RMBDGXHKVAUITG-UHFFFAOYSA-M
Molecular formula: C21H37BrN2O2
Average molar mass: 429.4 g/mol
Monoisotopic mass: 428.20384

Names & identifiers

Preferred name: Ammonium, (2-hydroxy-5-(1,1,3,3-tetramethylbutyl)benzyl)trimethyl-, bromide, dimethylcarbamate (ester)
IUPAC: [2-(dimethylcarbamoyloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium bromide

Names & synonyms

Ro 2-189866967-98-4Ammonium, (2-hydroxy-5-(1,1,3,3-tetramethylbutyl)benzyl)trimethyl-, bromide, dimethylcarbamate (ester)RefChem:318795DTXSID00985727{2-[(Dimethylcarbamoyl)oxy]-5-(2,4,4-trimethylpentan-2-yl)phenyl}-N,N,N-trimethylmethanaminium bromide

Database identifiers

CAS: 66967-98-4
PubChem CID: 48683
DTXSID: DTXSID00985727

Properties

Computed structural properties

Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 26
Formal charge: 0
Complexity: 444

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