2,2'-DIBENZOTHIAZOLYL-5,5'-BIS[4-DI(2-SULFOETHYL)CARBAMOYLPHENYL]-3,3'-(DIMETHOXY-4,4'-BIPHENYLENE)DITETRAZOLIUM, DISODIUM SALT

178925-55-8

MFCD09264686

C52 H44 N12 O16 S6 . 2 Na

1331.36

InChI=1S/C52H46N12O16S6.2Na/c1-79-43-31-37(19-21-41(43)61-55-47(57-63(61)51-53-39-7-3-5-9-45(39)81-51)33-11-15-35(16-12-33)49(65)59(23-27-83(67,68)69)24-28-84(70,71)72)38-20-22-42(44(32-38)80-2)62-56-48(58-64(62)52-54-40-8-4-6-10-46(40)82-52)34-13-17-36(18-14-34)50(66)60(25-29-85(73,74)75)26-30-86(76,77)78;;/h3-22,31-32H,23-30H2,1-2H3,(H2-2,67,68,69,70,71,72,73,74,75,76,77,78);;/q;2*+1/p-2

InChIKey=XAZMYOQLNVTRPS-UHFFFAOYSA-L

COc1cc(ccc1[n+]2nc(nn2c3nc4ccccc4s3)c5ccc(cc5)C(=O)N(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-])c6ccc(c(c6)OC)[n+]7nc(nn7c8nc9ccccc9s8)c1ccc(cc1)C(=O)N(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+]

H bond donor:0

H bond acceptor:28

XLogP3:-1.0

Bulk/Fine:F