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85959-19-9 | 9,10-Anthracenedione,1-[(2-ethylhexyl)amino]-4-[(3-methylbutyl)amino]-
CAS No: 85959-19-9 Catalog No: AG004MJN MDL No:
Product Description
Catalog Number:
AG004MJN
Chemical Name:
9,10-Anthracenedione,1-[(2-ethylhexyl)amino]-4-[(3-methylbutyl)amino]-
CAS Number:
85959-19-9
Molecular Formula:
C27H36N2O2
Molecular Weight:
420.5869
IUPAC Name:
1-(2-ethylhexylamino)-4-(3-methylbutylamino)anthracene-9,10-dione
InChI:
InChI=1S/C27H36N2O2/c1-5-7-10-19(6-2)17-29-23-14-13-22(28-16-15-18(3)4)24-25(23)27(31)21-12-9-8-11-20(21)26(24)30/h8-9,11-14,18-19,28-29H,5-7,10,15-17H2,1-4H3
InChI Key:
PYYYAKHJCLDAGG-UHFFFAOYSA-N
SMILES:
CCCCC(CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCC(C)C)CC
EC Number:
289-010-6
Properties
Complexity:
590
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.278g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
420.597g/mol
Monoisotopic Mass:
420.278g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8
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