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178925-54-7 | 2H-Tetrazolium, 2-(2-benzothiazolyl)-3-(4-carboxy-2-methoxyphenyl)-5-[4-[[(2-sulfoethyl)amino]carbonyl]phenyl]-, inner salt
CAS No: 178925-54-7 Catalog No: AG0026HT MDL No:
Product Description
Catalog Number:
AG0026HT
Chemical Name:
2H-Tetrazolium, 2-(2-benzothiazolyl)-3-(4-carboxy-2-methoxyphenyl)-5-[4-[[(2-sulfoethyl)amino]carbonyl]phenyl]-, inner salt
CAS Number:
178925-54-7
IUPAC Name:
4-[2-(1,3-benzothiazol-2-yl)-5-[4-(2-sulfoethylcarbamoyl)phenyl]-1H-tetrazol-1-ium-3-yl]-3-methoxybenzoic acid
InChI:
InChI=1S/C25H22N6O7S2/c1-38-20-14-17(24(33)34)10-11-19(20)30-28-22(29-31(30)25-27-18-4-2-3-5-21(18)39-25)15-6-8-16(9-7-15)23(32)26-12-13-40(35,36)37/h2-11,14H,12-13H2,1H3,(H,26,32)(H,28,29)(H,33,34)(H,35,36,37)/p+1
InChI Key:
QZHPOWUOLXLXGX-UHFFFAOYSA-O
Properties
Complexity:
1060
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
583.107g/mol
Formal Charge:
1
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
583.614g/mol
Monoisotopic Mass:
583.107g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
215A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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