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88601-99-4 | 9,10-Anthracenedione, 1,4,5,8-tetraamino-2-bromo-6-(3-ethylphenoxy)-
CAS No: 88601-99-4 Catalog No: AG004CJ6 MDL No:
Product Description
Catalog Number:
AG004CJ6
Chemical Name:
9,10-Anthracenedione, 1,4,5,8-tetraamino-2-bromo-6-(3-ethylphenoxy)-
CAS Number:
88601-99-4
Molecular Formula:
C22H19BrN4O3
Molecular Weight:
467.3153
IUPAC Name:
1,4,5,8-tetraamino-2-bromo-6-(3-ethylphenoxy)anthracene-9,10-dione
InChI:
InChI=1S/C22H19BrN4O3/c1-2-9-4-3-5-10(6-9)30-14-8-13(25)16-18(20(14)27)22(29)15-12(24)7-11(23)19(26)17(15)21(16)28/h3-8H,2,24-27H2,1H3
InChI Key:
UNLKISKQCLYYSQ-UHFFFAOYSA-N
SMILES:
CCc1cccc(c1)Oc1cc(N)c2c(c1N)C(=O)c1c(C2=O)c(N)c(cc1N)Br
Properties
Complexity:
679
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
466.064g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
467.323g/mol
Monoisotopic Mass:
466.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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