3-(Bis-(2-chloroethyl)carbohydrazide)-2,2,5,5-tetramethylpyroline-1-oxyl
Basic information
- CAS
67128-86-3- Standard SMILES
CC1(C)C=C(C(=O)NN(CCCl)CCCl)C(C)(C)N1[O]- InChIKey
LLRMKOOVDNSTLY-UHFFFAOYSA-N- Molecular formula
- C13H22Cl2N3O2
- Average molar mass
- 323.2 g/mol
- Monoisotopic mass
- 322.1089073
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-(Bis-(2-chloroethyl)carbohydrazide)-2,2,5,5-tetramethylpyroline-1-oxyl
- IUPAC
- {3-[2,2-Bis(2-chloroethyl)hydrazinecarbonyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl}oxidanyl
- English name
- 3-(bis-(2-chloroethyl)carbohydrazide)-2,2,5,5-tetramethylpyroline-1-oxyl
- Molecular formula
- C13H22Cl2N3O2*
- Molecular weight
- 323.23868
Names & synonyms
BCCTOHydrazine mustard spin label67128-86-33-(Bis-(2-chloroethyl)carbohydrazide)-2,2,5,5-tetramethylpyroline-1-oxylDTXSID902174231H-Pyrrol-1-yloxy, 3-((2,2-bis(2-chloroethyl)hydrazino)carbonyl)-2,5-dihydro-2,2,5,5-tetramethyl-1H-Pyrrol-1-yloxy, 3-[[2,2-bis(2-chloroethyl)hydrazino]carbonyl]-2,5-dihydro-2,2,5,5-tetramethyl-RefChem:92563DTXCID90139914{3-[2,2-Bis(2-chloroethyl)hydrazine-1-carbonyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl}oxidanyl
Database identifiers
- CAS
67128-86-3- PubChem CID
- 196446
- DTXSID
DTXSID90217423
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 36.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 391
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