OCTASODIUM 2,2'-[CARBONYLBIS[IMINO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO(2-SULPHONATO-4,1-PHENYLENE)VINYLENE-(3-SULPHONATO-4,1-PHENYLENE)]]BIS[2H-NAPHTHO[1,2-D]TRIAZOLE-6,8-DISULPHONATE]

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key AOTPTSIKPSGBMO-XGPYNGMWSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2ccc(/C=C/c3ccc(cc3[S]([O-])(=O)=O)n4nc5ccc6c(cc(cc6[S]([O-])(=O)=O)[S]([O-])(=O)=O)c5n4)c(c2)[S]([O-])(=O)=O)c(C)cc1NC(=O)Nc7cc(C)c(cc7OC)N=Nc8ccc(/C=C/c9ccc(cc9[S]([O-])(=O)=O)n%10nc%11ccc%12c(cc(cc%12[S]([O-])(=O)=O)[S]([O-])(=O)=O)c%11n%10)c(c8)[S]([O-])(=O)=O
InChI
InChI=1S/C65H50N12O27S8/c1-33-21-53(55(103-3)31-51(33)70-68-39-13-9-35(57(23-39)107(85,86)87)5-7-37-11-15-41(25-59(37)109(91,92)93)76-72-49-19-17-45-47(63(49)74-76)27-43(105(79,80)81)29-61(45)111(97,98)99)66-65(78)67-54-22-34(2)52(32-56(54)104-4)71-69-40-14-10-36(58(24-40)108(88,89)90)6-8-38-12-16-42(26-60(38)110(94,95)96)77-73-50-20-18-46-48(64(50)75-77)28-44(106(82,83)84)30-62(46)112(100,101)102/h5-32H,1-4H3,(H2,66,67,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/b7-5+,8-6+,70-68?,71-69?

Physicochemical Descriptors

Property Name Value
Molecular Formula C65H50N12O27S8
Molecular Weight 1686.07
AlogP 10.9
Hydrogen Bond Acceptor 29.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 22.0
Polar Surface Area 608.9
Heavy Atoms 112.0

Cross References

Resources Reference
CAS NUMBER 67875-00-7
NORMAN SUSDAT
CONTENTS