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Bisjatrochizine

CAT: 1596-AR-B01731-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B01731-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
35558-46-4
Synonyms
Mono (3,3'-dihydroxy-2,2',9,9',10,10'-hexamethoxy-5,5',6,6'-tetrahydro-[4,4'-biisoquinolino[3,2-a]isoquinoline]-7,7'-diium) monochloride
Molecular Formula
C40H38N2O8 . 2 Cl
Molecular Weight
674.76 2 35.45
API Name
Bisjatrochizine

Chemical Information

Bisjatrochizine chloride
CAS Number35558-46-4
PubChem CID54610610
IUPAC Name4-(3-hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-4-yl)-2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol chloride
Molecular FormulaC40H38ClN2O8+
Molecular Weight710.2
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count51
Formal Charge1
Complexity1060
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C(=C4CC3)C5=C6CC[N+]7=C(C6=CC(=C5O)OC)C=C8C=CC(=C(C8=C7)OC)OC)O)OC)OC.[Cl-]
InChI
InChI=1S/C40H36N2O8.ClH/c1-45-31-9-7-21-15-29-25-17-33(47-3)37(43)35(23(25)11-13-41(29)19-27(21)39(31)49-5)36-24-12-14-42-20-28-22(8-10-32(46-2)40(28)50-6)16-30(42)26(24)18-34(48-4)38(36)44;/h7-10,15-20H,11-14H2,1-6H3;1H/p+1
InChIKey
PMDJQCRONHHGNI-UHFFFAOYSA-O
Chemical Structure
2D Structure
2D structure of Bisjatrochizine chloride
CAS: 35558-46-4
CID: 54610610
Formula: C40H38ClN2O8+
MW: 710.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight710.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass709.2316689
Monoisotopic Mass709.2316689
Topological Polar Surface Area104 Ų
Heavy Atom Count51
Formal Charge1
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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