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Banoxantrone D12 5mg

CAT: 0628-A21443-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A21443-5Size:5 mg
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CAS Number
1562067-05-3

Chemical Information

Banoxantrone D12
CAS Number1562067-05-3
PubChem CID72792478
IUPAC Name2-[[5,8-dihydroxy-4-[2-[oxido-bis(trideuteriomethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(trideuteriomethyl)ethanamine oxide
Molecular FormulaC22H28N4O6
Molecular Weight456.6
XLogP3.3
Topological Polar Surface Area135
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity644
SMILES
[2H]C([2H])([2H])[N+](CCNC1=C2C(=C(C=C1)NCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O)(C([2H])([2H])[2H])[O-]
InChI
InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3/i1D3,2D3,3D3,4D3
InChIKey
YZBAXVICWUUHGG-MGKWXGLJSA-N
Chemical Structure
2D Structure
2D structure of Banoxantrone D12
CAS: 1562067-05-3
CID: 72792478
Formula: C22H28N4O6
MW: 456.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.6
XLogP33.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass456.27620558
Monoisotopic Mass456.27620558
Topological Polar Surface Area135 Ų
Heavy Atom Count32
Formal Charge0
Complexity644
Isotope Atom Count12
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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