Basic information
- CAS
79868-97-6- Standard SMILES
Cl.Cl.OC1(c2ccc(-c3ccc(C4(O)CN(CCBr)CCO4)cc3)cc2)CN(CCBr)CCO1- InChIKey
FLJGVVTUAVOYIE-UHFFFAOYSA-N- Molecular formula
- C24H32Br2Cl2N2O4
- Average molar mass
- 643.2 g/mol
- Monoisotopic mass
- 640.01059
Overview
high affinity inhibitor of sodium dependent high affinity choline uptake; structure given in first source
Names & identifiers
- Preferred name
- Hemicholinium 3-bromo mustard
- IUPAC
- 4-(2-bromoethyl)-2-[4-[4-[4-(2-bromoethyl)-2-hydroxymorpholin-2-yl]phenyl]phenyl]morpholin-2-ol;dihydrochloride
- English name
- hemicholinium 3-bromo mustard
- Molecular formula
- C24H32Br2Cl2N2O4
- Molecular weight
- 643.23588
Names & synonyms
HC3-Brm79868-97-6Hemicholinium 3-bromo mustardRefChem:1455442-Morpholinol, 2,2'-(1,1'-biphenyl)-4,4'-diylbis(4-(2-bromoethyl)-, dihydrochloride)2-Morpholinol, 2,2'-(1,1'-biphenyl)-4,4'-diylbis(4-(2-bromoethyl)-, dihydrochlorideDTXSID7010008082,2'-([1,1'-Biphenyl]-4,4'-diyl)bis[4-(2-bromoethyl)morpholin-2-ol]--hydrogen chloride (1/2)
Database identifiers
- CAS
79868-97-6- PubChem CID
- 196142
- DTXSID
DTXSID701000808
Properties
Computed structural properties
- Topological polar surface area
- 65.4 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 536
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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