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88602-04-4 | 9,10-Anthracenedione, 1,4,5,8-tetraamino-2-bromo-6-(3-butylphenoxy)-
CAS No: 88602-04-4 Catalog No: AG004CHR MDL No:
Product Description
Catalog Number:
AG004CHR
Chemical Name:
9,10-Anthracenedione, 1,4,5,8-tetraamino-2-bromo-6-(3-butylphenoxy)-
CAS Number:
88602-04-4
Molecular Formula:
C24H23BrN4O3
Molecular Weight:
495.3684
IUPAC Name:
1,4,5,8-tetraamino-2-bromo-6-(3-butylphenoxy)anthracene-9,10-dione
InChI:
InChI=1S/C24H23BrN4O3/c1-2-3-5-11-6-4-7-12(8-11)32-16-10-15(27)18-20(22(16)29)24(31)17-14(26)9-13(25)21(28)19(17)23(18)30/h4,6-10H,2-3,5,26-29H2,1H3
InChI Key:
FOPQPWKYYFXJJS-UHFFFAOYSA-N
SMILES:
CCCCc1cccc(c1)Oc1cc(N)c2c(c1N)C(=O)c1c(C2=O)c(N)c(cc1N)Br
Properties
Complexity:
709
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
494.095g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
495.377g/mol
Monoisotopic Mass:
494.095g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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