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AQ4

CAT: 0127-BUP14145-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14145-01Size:5 mg
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CAS Number
70476-63-0
Synonyms
AQ 4, AQ-4
Purity
=95%
Smiles
O=C1C=2C(O)=CC=C(O)C2C(=O)C=3C(=CC=C(NCCN(C)C)C13)NCCN(C)C

Chemical Information

9,10-Anthracenedione, 1,4-bis((2-(dimethylamino)ethyl)amino)-5,8-dihydroxy-
CAS Number70476-63-0
PubChem CID135468
IUPAC Name1,4-bis[2-(dimethylamino)ethylamino]-5,8-dihydroxyanthracene-9,10-dione
Molecular FormulaC22H28N4O4
Molecular Weight412.5
XLogP3.3
Topological Polar Surface Area105
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity562
SMILES
CN(C)CCNC1=C2C(=C(C=C1)NCCN(C)C)C(=O)C3=C(C=CC(=C3C2=O)O)O
InChI
InChI=1S/C22H28N4O4/c1-25(2)11-9-23-13-5-6-14(24-10-12-26(3)4)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
InChIKey
DBAMBJQJKDHEQX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9,10-Anthracenedione, 1,4-bis((2-(dimethylamino)ethyl)amino)-5,8-dihydroxy-
CAS: 70476-63-0
CID: 135468
Formula: C22H28N4O4
MW: 412.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.5
XLogP33.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass412.21105539
Monoisotopic Mass412.21105539
Topological Polar Surface Area105 Ų
Heavy Atom Count30
Formal Charge0
Complexity562
Isotope Atom Count0
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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