Basic information
- CAS
62190-15-2- Standard SMILES
COc1ccc(S(N)(=O)=O)cc1C(=O)NC12CCN(CC1)CC2.COc1ccc(S(N)(=O)=O)cc1C(=O)NC12CCN(CC1)CC2.O- InChIKey
DMMPSCJDRLZFGK-UHFFFAOYSA-N- Molecular formula
- C30H44N6O9S2
- Average molar mass
- 696.8 g/mol
- Monoisotopic mass
- 696.26111935
Names & identifiers
- Preferred name
- Benzamide, 2-methoxy-N-(4-quinuclidinyl)-5-sulfamoyl-, hemihydrate
- IUPAC
- bis(N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-5-sulfamoylbenzamide);hydrate
- English name
- 2-Methoxy-N-(3-quinuclidinyl)-5-sulfamoylbenzamide
- Molecular formula
- C15H21N3O4S
- Molecular weight
- 339.41
Names & synonyms
62190-15-2BENZAMIDE, 2-METHOXY-N-(4-QUINUCLIDINYL)-5-SULFAMOYL-, HEMIHYDRATE2-Methoxy-N-(4-quinuclidinyl)-5-sulfamoylbenzamide hemihydrateDTXSID00211230RefChem:321464DTXCID00133721N-(1-Azabicyclo[2.2.2]octan-4-yl)-2-methoxy-5-sulfamoylbenzamide--water (2/1)2-Methoxy-N-(3-quinuclidinyl)-5-sulfamoylbenzamideBenzamide, 5-(aminosulfonyl)-N-1-azabicyclo[2.2.2]oct-4-yl-2-methoxy-
Database identifiers
- CAS
62190-15-2- PubChem CID
- 43946
- DTXSID
DTXSID00211230
Properties
Computed structural properties
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 8
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 538
Physicochemical properties
- Density
- 1.414 · 1.414±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.982 · 9.982±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…