3,3'-Biisoquinoline, 5,5',6,6',7,7',8,8'-octahydro-1,1'-bis(methylsulfonyl)-
Basic information
- CAS
287102-80-1- Standard SMILES
CS(=O)(=O)c1nc(-c2cc3c(c(S(C)(=O)=O)n2)CCCC3)cc2c1CCCC2- InChIKey
CNKBELNNPXLYDZ-UHFFFAOYSA-N- Molecular formula
- C20H24N2O4S2
- Average molar mass
- 420.5 g/mol
- Monoisotopic mass
- 420.1177496
Names & identifiers
- Preferred name
- 3,3'-Biisoquinoline, 5,5',6,6',7,7',8,8'-octahydro-1,1'-bis(methylsulfonyl)-
- IUPAC
- 1-methylsulfonyl-3-(1-methylsulfonyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-5,6,7,8-tetrahydroisoquinoline
Names & synonyms
287102-80-13,3'-Biisoquinoline, 5,5',6,6',7,7',8,8'-octahydro-1,1'-bis(methylsulfonyl)-NSC705813Oprea1_382658CHEMBL1980536DTXSID40327945NSC-705813NCI60_037674AO-040/149020051,1'-bis(methylsulfonyl)-5,6,7,8-tetrahydro-3,3'-bisisoquinoline1,1'-Di(methanesulfonyl)-5,5',6,6',7,7',8,8'-octahydro-3,3'-biisoquinoline
Database identifiers
- CAS
287102-80-1- PubChem CID
- 397515
- DTXSID
DTXSID40327945- ChEMBL
CHEMBL1980536- Nikkaji
- J1.314.894E
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 705
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Related reactions
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Compound notes
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