Basic information
- CAS
3055-84-3- Standard SMILES
N#CCCOC1C(OCCC#N)C(OCCC#N)C(OCCC#N)C(OCCC#N)C1OCCC#N- InChIKey
LMHMIJYIOJVNMJ-UHFFFAOYSA-N- Molecular formula
- C24H30N6O6
- Average molar mass
- 498.5 g/mol
- Monoisotopic mass
- 498.2226827
Names & identifiers
- Preferred name
- 1,2,3,4,5,6-Hexakis-O-(2-cyanoethyl)inositol
- IUPAC
- 3-[2,3,4,5,6-pentakis(2-cyanoethoxy)cyclohexyl]oxypropanenitrile
- English name
- benzene-1,2,3,4,5,6-hexakis(3-oxypropanenitrile)
- Molecular formula
- C24H30N6O6
- Molecular weight
- 498.53
Names & synonyms
3055-84-3Cyclohexane, 1,2,3,4,5,6-hexakis(2-cyanoethoxy)-DTXSID60184638RefChem:1051902DTXCID001071291,2,3,4,5,6-Hexakis-O-(2-cyanoethyl)inositol221-277-6EINECS 221-277-6NSC 89769Benzene-1,2,3,4,5,6-hexakis(3-oxypropanenitrile)NSC897691,2,3,4,5,6-Hexakis(2-cyanoethoxy)-cyclohexane
Show more names
Inositol, 1,2,3,4,5,6-hexakis-O-(2-cyanoethyl)-3,3',3'',3''',3'''',3'''''-[1,2,3,4,5,6-Cyclohexanehexylhexakis(oxy)]hexakispropanenitrile
3,3',3'',3''',3'''',3'''''-[(Cyclohexane-1,2,3,4,5,6-hexayl)hexaoxy]hexapropionitrilePropanenitrile, 3,3',3'',3''',3'''',3'''''-(1,2,3,4,5,6-cyclohexanehexaylhexakis(oxy))hexakis-hexakis-(cyanoethoxy)cyclohexaneSCHEMBL11697927LMHMIJYIOJVNMJ-UHFFFAOYSA-NNSC-89769NS000485031,3,4,5,6-Hexakis(2-cyanoethoxy)-cyclohexane
Database identifiers
- CAS
3055-84-3- PubChem CID
- 76455
- DTXSID
DTXSID60184638- EC Number
- 221-277-6
- Nikkaji
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 18
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 735
Physicochemical properties
- Boiling point
- 829.8 · 829.8±65.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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