Methophenazine diethanesulfonate
Basic information
- CAS
1674-48-2- Standard SMILES
CCS(=O)(=O)O.CCS(=O)(=O)O.COc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC- InChIKey
YUUZEPKGGQPQLT-UHFFFAOYSA-N- Molecular formula
- C35H48ClN3O11S3
- Average molar mass
- 818.4 g/mol
- Monoisotopic mass
- 817.2139506
Names & identifiers
- Preferred name
- Methophenazine diethanesulfonate
- IUPAC
- 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate;ethanesulfonic acid
- English name
- Methophenazine diethanesulfonate
- Molecular formula
- C31H36ClN3O5S.2C2H6O3S
- Molecular weight
- 818.42
Names & synonyms
Methophenazine diethanesulfonateMetofenazate diesylateUNII-YM9W99502EYM9W99502EDTXSID30168283BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(4-(3-(2-CHLORO-10H-PHENOTHIAZIN-10-YL)PROPYL)-1-PIPERAZINYL)ETHYL ESTER, ETHANESULFONATE (1:2)RefChem:201662DTXCID80907741674-48-2Benzoic acid, 3,4,5-trimethoxy-, 2-(4-(3-(2-chlorophenothiazin-10-yl)propyl)-1-piperazinyl)ethyl ester, diethanesulfonateMetofenazate diethanesulfonateorb1739192
Show more names
EX-A10637Q27294589Ethanesulfonic acid--2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl 3,4,5-trimethoxybenzoate (2/1)
Database identifiers
- CAS
1674-48-2- PubChem CID
- 15482
- DTXSID
DTXSID30168283- UNII
- YM9W99502E
Properties
Computed structural properties
- Topological polar surface area
- 215 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 14
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 912
Physicochemical properties
- FDA UNII
- 9 W99502E · YM9W99502E
Chemistry & industry
Applications
UsesMetofenazate diethanesulfonate is a selective calmodulin inhibitor.
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Related reactions
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Compound notes
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