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2,6-Dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

HCID 180972
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Basic information

CAS
101392-98-7
Standard SMILES
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
InChIKey
JLDFAFKTSZAFTO-UHFFFAOYSA-N
Molecular formula
C41H38Br4N2O7S
Average molar mass
1,022.4 g/mol
Monoisotopic mass
1,017.91332

Names & identifiers

Preferred name
2,6-Dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
IUPAC
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

Names & synonyms

101392-98-7DTXSID109061253,3-Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione--6'-methoxycinchonan-9-ol (1/1)

Database identifiers

CAS
101392-98-7
PubChem CID
180972
DTXSID
DTXSID10906125

Properties

Computed structural properties

Topological polar surface area
138 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
9
Rotatable bonds
6
Heavy atoms
55
Formal charge
0
Complexity
1,200

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