Synonyms
MFCD00467215; Hydroquinine (anthraquinone-1,4-diyl) diether; Hydroquinine anthraquinone-1,4-diyl diether; AC-30199; 176097-24-8; DTXSID40746551;
IUPAC Name
1,4-bis[(R)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]anthracene-9,10-dione;
Molecular Weight
857.064g/mol
Molecular Formula
C54H56N4O6;
Canonical SMILES
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC)C(=O)C1=CC=CC=C1C6=O;
InChI
InChI=1S/C54H56N4O6/c1-5-31-29-57-23-19-33(31)25-45(57)53(39-17-21-55-43-13-11-35(61-3)27-41(39)43)63-47-15-16-48(50-49(47)51(59)37-9-7-8-10-38(37)52(50)60)64-54(46-26-34-20-24-58(46)30-32(34)6-2)40-18-22-56-44-14-12-36(62-4)28-42(40)44/h7-18,21-22,27-28,31-34,45-46,53-54H,5-6,19-20,23-26,29-30H2,1-4H3/t31-,32-,33+,34+,45-,46-,53-,54-/m1/s1;
InChI Key
ARCFYUDCVYJQRN-KGHNJIHGSA-N;
Complexity
1520
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
8
Exact Mass
856.42g/mol
H-Bond Acceptor
10
Heavy Atom Count
64
Monoisotopic Mass
856.42g/mol
Rotatable Bond Count
12
Topological Polar Surface Area
103A^2
