Basic information
- CAS
2870-28-2- Standard SMILES
C1=[N+](C2=Nc3ccccc3-c3ccccc3N2)CCCCC1.CCO- InChIKey
IDCQHGIACKVLCK-UHFFFAOYSA-N- Molecular formula
- C21H26N3O+
- Average molar mass
- 336.4 g/mol
- Monoisotopic mass
- 336.20758746
Names & identifiers
- Preferred name
- C19H21N3.C2H6O
- IUPAC
- ethanol;6-(3,4,5,6-tetrahydro-2H-azepin-1-ium-1-yl)-7H-benzo[d][1,3]benzodiazepine
Names & synonyms
2870-28-2C19H21N3.C2H6ODTXSID201381475ethanol;6-(3,4,5,6-tetrahydro-2H-azepin-1-ium-1-yl)-7H-benzo[d][1,3]benzodiazepine
Database identifiers
- CAS
2870-28-2- PubChem CID
- 17878
- DTXSID
DTXSID201381475
Properties
Computed structural properties
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 1
- Complexity
- 456
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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