Basic information
- CAS
86010-45-9- Standard SMILES
COc1cc(CC[NH+]2CCC[NH+](CCc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.[Cl-].[Cl-]- InChIKey
NPUVAGMPEAYNTK-UHFFFAOYSA-N- Molecular formula
- C27H42Cl2N2O6
- Average molar mass
- 561.5 g/mol
- Monoisotopic mass
- 560.2419925
Names & identifiers
- Preferred name
- 1H-1,4-Diazepine, hexahydro-1,4-bis(2-(3,4,5-trimethoxyphenyl)ethyl)-, dihydrochloride
- IUPAC
- 1,4-bis[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane-1,4-diium dichloride
Names & synonyms
1H-1,4-Diazepine, hexahydro-1,4-bis(2-(3,4,5-trimethoxyphenyl)ethyl)-, dihydrochloride86010-45-9RefChem:10577321,4-Bis(2-(3,4,5-trimethoxyphenyl)ethyl)perhydro-1,4-diazepine dihydrochloride1,4-Bis(2-(3,4,5-trimethoxyphenyl)ethyl)hexahydro-1H-1,4-diazepine dihydrochloride
Database identifiers
- CAS
86010-45-9- PubChem CID
- 55461
Properties
Computed structural properties
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 508
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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