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88602-10-2 | 9,10-Anthracenedione, 1,4,5,8-tetraamino-2-bromo-6-(3-octylphenoxy)-
CAS No: 88602-10-2 Catalog No: AG004CHQ MDL No:
Product Description
Catalog Number:
AG004CHQ
Chemical Name:
9,10-Anthracenedione, 1,4,5,8-tetraamino-2-bromo-6-(3-octylphenoxy)-
CAS Number:
88602-10-2
Molecular Formula:
C28H31BrN4O3
Molecular Weight:
551.4747
IUPAC Name:
1,4,5,8-tetraamino-2-bromo-6-(3-octylphenoxy)anthracene-9,10-dione
InChI:
InChI=1S/C28H31BrN4O3/c1-2-3-4-5-6-7-9-15-10-8-11-16(12-15)36-20-14-19(31)22-24(26(20)33)28(35)21-18(30)13-17(29)25(32)23(21)27(22)34/h8,10-14H,2-7,9,30-33H2,1H3
InChI Key:
AAJCNUUENAQNDJ-UHFFFAOYSA-N
SMILES:
CCCCCCCCc1cccc(c1)Oc1cc(N)c2c(c1N)C(=O)c1c(C2=O)c(N)c(cc1N)Br
Properties
Complexity:
769
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
550.158g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
551.485g/mol
Monoisotopic Mass:
550.158g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.5
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