Basic information
- CAS
40416-22-6- Standard SMILES
CCC(O)(C#CC[NH+](CCCl)CCCl)CC.[Cl-]- InChIKey
DLXPJKOGRGRCTK-UHFFFAOYSA-N- Molecular formula
- C12H22Cl3NO
- Average molar mass
- 302.7 g/mol
- Monoisotopic mass
- 301.076697
Names & identifiers
- Preferred name
- 2-Hexyn-4-ol, 1-(bis(2-chloroethyl)amino)-4-ethyl-, hydrochloride
- IUPAC
- bis(2-chloroethyl)-(4-ethyl-4-hydroxyhex-2-ynyl)azanium chloride
Names & synonyms
4-Ethyl-1-bis-(2-chloroethyl)amino-2-hexyn-4-ol hydrochloride40416-22-66-(Bis(2-chloroethyl)amino)-3-ethyl-4-hexyn-3-ol hydrochloride4-Hexyn-3-ol, 6-(bis(2-chloroethyl)amino)-3-ethyl-, hydrochloride2-HEXYN-4-OL, 1-(BIS(2-CHLOROETHYL)AMINO)-4-ETHYL-, HYDROCHLORIDERefChem:261477
Database identifiers
- CAS
40416-22-6- PubChem CID
- 38469
Properties
Computed structural properties
- Topological polar surface area
- 24.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 234
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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