1,4-bis{[4-(dimethylamino)butyl]amino}-5,8-dihydroxyanthracene-9,10-dione(CAS No. 70945-67-4)

Details:

【Name】
1,4-bis{[4-(dimethylamino)butyl]amino}-5,8-dihydroxyanthracene-9,10-dione
【Iupac name】
1,4-bis[4-(dimethylamino)butylamino]-5,8-dihydroxyanthracene-9,10-dione
【CAS Registry number】
70945-67-4
【Synonyms】
1,4-Bis((4-(dimethylamino)butyl)amino)-5,8-dihydroxy-9,10-anthracenedione
9,10-Anthracenedione, 1,4-bis((4-(dimethylamino)butyl)amino)-5,8-dihydroxy-
【Molecular Formula】
C26H36N4O4 (Products with the same molecular formula)
【Molecular Weight】
468.5884
【Inchi】
InChI=1/C26H36N4O4/c1-29(2)15-7-5-13-27-17-9-10-18(28-14-6-8-16-30(3)4)22-21(17)25(33)23-19(31)11-12-20(32)24(23)26(22)34/h9-12,27-28,31-32H,5-8,13-16H2,1-4H3
【Canonical SMILES】
CN(C)CCCCNC1=C2C(=C(C=C1)NCCCCN(C)C)C(=O)C3=C(C=CC(=C3C2=O)O)O
【MOL File】
70945-67-4.mol
Chemical and Physical Properties
【Density】
1.251g/cm3
【Boiling Point】
698.1°C at 760 mmHg
【Refractive Index】
1.643
【Flash Point】
376°C
【Computed Properties】
Molecular Weight:468.58844 [g/mol]
Molecular Formula:C26H36N4O4
XLogP3-AA:4.7
H-Bond Donor:4
H-Bond Acceptor:8
Rotatable Bond Count:12
Tautomer Count:95
Exact Mass:468.273656
MonoIsotopic Mass:468.273656
Topological Polar Surface Area:105
Heavy Atom Count:34
Formal Charge:0
Complexity:617
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:4
Feature 3D Cation Count:4
Feature 3D Ring Count:3
Effective Rotor Count:12
Conformer Sampling RMSD:1.2
CID Conformer Count:36