Butyronitrile, 4-(dimethylamino)-2-isopropyl-2-phenyl-, cyclohexane sulfamate
Basic information
- CAS
100700-37-6- Standard SMILES
CC(C)C(C#N)(CC[NH+](C)C)c1ccccc1.O=S(=O)([O-])NC1CCCCC1- InChIKey
TYHONNDWIFYQMB-UHFFFAOYSA-N- Molecular formula
- C21H35N3O3S
- Average molar mass
- 409.6 g/mol
- Monoisotopic mass
- 409.23991316
Names & identifiers
- Preferred name
- Butyronitrile, 4-(dimethylamino)-2-isopropyl-2-phenyl-, cyclohexane sulfamate
- IUPAC
- (3-cyano-4-methyl-3-phenylpentyl)-dimethylazanium;N-cyclohexylsulfamate
Names & synonyms
TAT-1 cyclamate100700-37-6BUTYRONITRILE, 4-(DIMETHYLAMINO)-2-ISOPROPYL-2-PHENYL-, CYCLOHEXANE SULFAMATE4-(Dimethylamino)-2-isopropyl-2-phenylvaleronitrile cyclamatealpha-(2-(Dimethylamino)propyl)-alpha-isopropylphenylacetonitrile cyclamatealpha-(beta-Dimethylaminopropyl)-alpha-(isopropyl)phenylacetonitrile cyclamateRefChem:331362(3-cyano-4-methyl-3-phenylpentyl)-dimethylazanium;N-cyclohexylsulfamate
Database identifiers
- CAS
100700-37-6- PubChem CID
- 57989
Properties
Computed structural properties
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 455
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Compound notes
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