1-(3-Ethylpent-1-yn-3-yl)azetidin-3-yl hydrogen (3-methylphenyl)carbonimidate--hydrogen chloride (1/1)
Basic information
- CAS
60752-79-6- Standard SMILES
C#CC(CC)(CC)[NH+]1CC(OC(=O)Nc2cccc(C)c2)C1.[Cl-]- InChIKey
YCMXMMRWXAAHNQ-UHFFFAOYSA-N- Molecular formula
- C18H25ClN2O2
- Average molar mass
- 336.9 g/mol
- Monoisotopic mass
- 336.1604557
Names & identifiers
- Preferred name
- 1-(3-Ethylpent-1-yn-3-yl)azetidin-3-yl hydrogen (3-methylphenyl)carbonimidate--hydrogen chloride (1/1)
- IUPAC
- [1-(3-ethylpent-1-yn-3-yl)azetidin-1-ium-3-yl] N-(3-methylphenyl)carbamate chloride
Names & synonyms
60752-79-6DTXSID909762201-(3-Ethylpent-1-yn-3-yl)azetidin-3-yl hydrogen (3-methylphenyl)carbonimidate--hydrogen chloride (1/1)RefChem:1054169DTXCID101403600(3-Methylphenyl)carbamic acid 1-(1,1-diethyl-2-propynyl)-3-azetidinyl ester hydrochlorideCarbamic acid, (3-methylphenyl)-, 1-(1,1-diethyl-2-propynyl)-3-azetidinyl ester, monohydrochloride
Database identifiers
- CAS
60752-79-6- PubChem CID
- 43443
Properties
Computed structural properties
- Topological polar surface area
- 42.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 430
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Compound notes
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