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(DHQ) 2AQN

CAT: 0024-sc-252670Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-252670Size:500 mg
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CAS Number
176097-24-8

Chemical Information

(Dhq)2aqn
CAS Number176097-24-8
PubChem CID10985735
IUPAC Name1,4-bis[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]anthracene-9,10-dione
Molecular FormulaC54H56N4O6
Molecular Weight857.0
XLogP9.9
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count64
Formal Charge0
Complexity1520
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C6C(=C(C=C5)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)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+/m0/s1
InChIKey
ARCFYUDCVYJQRN-KESJXZTCSA-N
Chemical Structure
2D Structure
2D structure of (Dhq)2aqn
CAS: 176097-24-8
CID: 10985735
Formula: C54H56N4O6
MW: 857.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight857.0
XLogP39.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass856.41998552
Monoisotopic Mass856.41998552
Topological Polar Surface Area103 Ų
Heavy Atom Count64
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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