Basic information
- CAS
40415-91-6- Standard SMILES
CCCC(C)(O)C#CC[NH+](CCCl)CCCl.[Cl-]- InChIKey
JIXYJVFGTQOQCK-UHFFFAOYSA-N- Molecular formula
- C12H22Cl3NO
- Average molar mass
- 302.7 g/mol
- Monoisotopic mass
- 301.076697
Names & identifiers
- Preferred name
- 2-Heptyn-4-ol, 1-(bis(2-chloroethyl)amino)-4-methyl-, hydrochloride
- IUPAC
- bis(2-chloroethyl)-(4-hydroxy-4-methylhept-2-ynyl)azanium chloride
Names & synonyms
4-Methyl-1-(bis(2-chloroethyl)amino)-2-heptyn-4-ol hydrochloride40415-91-62-HEPTYN-4-OL, 1-(BIS(2-CHLOROETHYL)AMINO)-4-METHYL-, HYDROCHLORIDERefChem:261401
Database identifiers
- CAS
40415-91-6- PubChem CID
- 38463
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
- 240
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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