Registration Dossier
Registration Dossier
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EC number: 223-095-2 | CAS number: 3734-33-6
Reference substances
- IUPAC name:
- N-benzyl-2-[(2,6-dimethylphenyl)amino]-N,N-diethyl-2-oxoethanaminium benzoate hydrate
Inventory
- EC number:
- 223-095-2
- EC name:
- Denatonium benzoate
- CAS number:
- 3734-33-6
- CAS number:
- 3734-33-6
Synonyms
- Names:
- Identifier:
- IUPAC name
- Denatonium benzoate
- Identifier:
- IUPAC name
- benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate hydrate
- Identifier:
- IUPAC name
- denatonium benzoate
- Identifier:
- common name
- Denatonium benzoate
- Identifier:
- other: InChl
- 1/C21H28N2O.C7H6O2.H2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6;/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9);1H2
- Identifier:
- other: SMILES notation
- CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2.[O-]C(=O)c3ccccc3
- Identifier:
- other: InChl
- InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
- Identifier:
- other: SMILES notation
- O.CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2.[O-]C(=O)c3ccccc3
- N-benzyl-2-[(2,6-dimethylphenyl)amino]-N,N-diethyl-2-oxoethanaminium benzoate hydrate
Molecular and structural information
- Molecular formula:
- C21H29N2O.C7H5O2
- Molecular weight:
- 446.588
- SMILES notation:
- CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C.c1ccc(cc1)C(=O)[O-]
- InChl:
- 1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
- Structural formula:
Related substances
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