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(DHQD) 2PHAL

CAT: 0926-FD40586-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FD40586-01Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
140853-10-7
Synonyms
Hydroquinidine 1,4-phthalazinediyl diether
MDL Number
MFCD00198107
Smiles
CC[C@@H]1CN2CC[C@@]1 (C) C[C@]2 (C) [C@@H] (Oc3nnc (OC (c4ccnc5ccc (OC) cc45) [C@@]6 (C) C[C@]7 (C) CCN6C[C@@H]7CC) c8ccccc38) c9ccnc%10ccc (OC) cc9%10
Molecular Formula
C48H54N6O4
Molecular Weight
778.98 g/mol
Controlled
No

Chemical Information

1,4-Bis(dihydroquinidine)phthalazine
CAS Number140853-10-7
PubChem CID11217202
IUPAC Name1,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
Molecular FormulaC48H54N6O4
Molecular Weight779.0
XLogP8.8
Topological Polar Surface Area95
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count58
Formal Charge0
Complexity1250
SMILES
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC
InChI
InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30-,31-,32-,43+,44+,45-,46-/m0/s1
InChIKey
YUCBLVFHJWOYDN-HVLQGHBFSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Bis(dihydroquinidine)phthalazine
CAS: 140853-10-7
CID: 11217202
Formula: C48H54N6O4
MW: 779.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight779.0
XLogP38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass778.42065423
Monoisotopic Mass778.42065423
Topological Polar Surface Area95 Ų
Heavy Atom Count58
Formal Charge0
Complexity1250
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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