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Carvedilol Bisalkylpyrocatechol Derivative

CAT: 1596-AR-C01550-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C01550-01Size:10 Units
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CAS Number
1346602-98-9
Synonyms
3,3'- (((1,2-phenylenebis (oxy) ) bis (ethane-2,1-diyl) ) bis (azanediyl) ) bis (1- ((9H-carbazol-4-yl) oxy) propan-2-ol)
Molecular Formula
C40H42N4O6
Molecular Weight
674.8
API Name
Carvedilol

Chemical Information

3,3'-(((1,2-Phenylenebis(oxy))bis(ethane-2,1-diyl))bis(azanediyl))bis(1-((9H-carbazol-4-yl)oxy)propan-2-ol)
CAS Number1346602-98-9
PubChem CID71314574
IUPAC Name1-(9H-carbazol-4-yloxy)-3-[2-[2-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]ethylamino]propan-2-ol
Molecular FormulaC40H42N4O6
Molecular Weight674.8
XLogP6.3
Topological Polar Surface Area133
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Heavy Atom Count50
Formal Charge0
Complexity919
SMILES
C1=CC=C2C(=C1)C3=C(N2)C=CC=C3OCC(CNCCOC4=CC=CC=C4OCCNCC(COC5=CC=CC6=C5C7=CC=CC=C7N6)O)O
InChI
InChI=1S/C40H42N4O6/c45-27(25-49-37-17-7-13-33-39(37)29-9-1-3-11-31(29)43-33)23-41-19-21-47-35-15-5-6-16-36(35)48-22-20-42-24-28(46)26-50-38-18-8-14-34-40(38)30-10-2-4-12-32(30)44-34/h1-18,27-28,41-46H,19-26H2
InChIKey
ROANAWWLGXNTOE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,3'-(((1,2-Phenylenebis(oxy))bis(ethane-2,1-diyl))bis(azanediyl))bis(1-((9H-carbazol-4-yl)oxy)propan-2-ol)
CAS: 1346602-98-9
CID: 71314574
Formula: C40H42N4O6
MW: 674.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight674.8
XLogP36.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count18
Exact Mass674.31043507
Monoisotopic Mass674.31043507
Topological Polar Surface Area133 Ų
Heavy Atom Count50
Formal Charge0
Complexity919
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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