Basic information
- Standard SMILES
CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C([O-])c2ccccc21.CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C([O-])c2ccccc21.[Ca+2]- InChIKey
CHFGTCPKRHRXDK-BZFYAEFESA-L- Molecular formula
- C50H56CaN6O12S4
- Average molar mass
- 1,101.4 g/mol
Names & identifiers
- Preferred name
- Calcium (4R)-4-(3,3-dimethylbutyl)-4-methyl-2-{7-[(methylsulfonyl)amino]-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl}-3-oxo-3,4-dihydronaphthalen-1-olate
- IUPAC
- calcium bis((4R)-4-(3,3-dimethylbutyl)-2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-methyl-3-oxonaphthalen-1-olate)
Names & synonyms
CHFGTCPKRHRXDK-BZFYAEFESA-LCalcium (4R)-4-(3,3-dimethylbutyl)-4-methyl-2-{7-[(methylsulfonyl)amino]-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl}-3-oxo-3,4-dihydronaphthalen-1-olate
Database identifiers
- PubChem CID
- 86598024
Properties
Computed structural properties
- Topological polar surface area
- 323 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 12
- Heavy atoms
- 73
- Formal charge
- 0
- Complexity
- 1,170
Related reactions
2 records
Compound notes
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