193149-74-5
2-(2-METHOXY-4-NITROPHENYL)-3-(4-NITROPHENYL)-5-(2,4-DISULFOPHENYL)-2H-TETRAZOLIUM SODIUM SALT
Name2-(2-METHOXY-4-NITROPHENYL)-3-(4-NITROPHENYL)-5-(2,4-DISULFOPHENYL)-2H-TETRAZOLIUM SODIUM SALT
FormulaC20 H13 N6 O11 S2 . Na
1Identification
【Name】
2-(2-METHOXY-4-NITROPHENYL)-3-(4-NITROPHENYL)-5-(2,4-DISULFOPHENYL)-2H-TETRAZOLIUM SODIUM SALT
【CAS】
【MDL】
MFCD09264687
【English Synonyms】
【Formula】
C20 H13 N6 O11 S2 . Na
【MolWeight】
600.476
【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
【InChIKey】
InChIKey=VSIVTUIKYVGDCX-UHFFFAOYSA-M
【SMILES】
COc1cc(ccc1n2nc(n[n+]2c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4S(=O)(=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
【MOL File】
2-(2-METHOXY-4-NITRO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:17
XLogP3:-3.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
2-(2-METHOXY-4-NITROPHENYL)-3-(4-NITROPHENYL)-5-(2,4-DISULFOPHENYL)-2H-TETRAZOLIUM SODIUM SALT.cml