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89568-08-1 | 2H-Tetrazolium,3-(4-bromophenyl)-2-(2-hydroxybenzoyl)-5-(3-hydroxy-4-methoxyphenyl)-, iodide(1:1)
CAS No: 89568-08-1 Catalog No: AG003ZBG MDL No:
Product Description
Catalog Number:
AG003ZBG
Chemical Name:
2H-Tetrazolium,3-(4-bromophenyl)-2-(2-hydroxybenzoyl)-5-(3-hydroxy-4-methoxyphenyl)-, iodide(1:1)
CAS Number:
89568-08-1
Molecular Formula:
C21H18BrIN4O4
Molecular Weight:
597.2005
IUPAC Name:
[3-(4-bromophenyl)-5-(3-hydroxy-4-methoxyphenyl)-1H-tetrazol-1-ium-2-yl]-(2-hydroxyphenyl)methanone;iodide
InChI:
InChI=1S/C21H17BrN4O4.HI/c1-30-19-11-6-13(12-18(19)28)20-23-25(15-9-7-14(22)8-10-15)26(24-20)21(29)16-4-2-3-5-17(16)27;/h2-12,27-28H,1H3,(H,23,24);1H
InChI Key:
PFRSOFRKXVRNNJ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1O)C1=NN(N([NH2+]1)C(=O)c1ccccc1O)c1ccc(cc1)Br.[I-]
Properties
Complexity:
643
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
595.956g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
597.207g/mol
Monoisotopic Mass:
595.956g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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