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Home > Nitro Compounds > 270078-53-0
270078-53-0 | 2H-Tetrazolium,5-(2,4-disulfophenyl)-2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-,inner salt, sodium salt
CAS No: 270078-53-0 Catalog No: AG00I54K MDL No:MFCD09832860
Product Description
Catalog Number:
AG00I54K
Chemical Name:
2H-Tetrazolium,5-(2,4-disulfophenyl)-2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-,inner salt, sodium salt
CAS Number:
270078-53-0
Molecular Formula:
C20H13N6NaO11S2
Molecular Weight:
600.4706
MDL Number:
MFCD09832860
IUPAC Name:
sodium;4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate
InChI:
InChI=1S/C20H14N6O11S2.Na/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36;/h2-11H,1H3,(H-,31,32,33,34,35,36);/q;+1/p-1
InChI Key:
VSIVTUIKYVGDCX-UHFFFAOYSA-M
SMILES:
COc1cc(ccc1[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
Properties
Complexity:
1080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
599.998g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
600.465g/mol
Monoisotopic Mass:
599.998g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
267A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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