PHENAZINIUM, 3-[[4-[[4-CHLORO-6-[(3-PHOSPHONOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AMINO]-7-[ETHYL[(3-SULFOPHENYL)METHYL]AMINO]-5-(4-METHOXY-3-SULFOPHENYL)-, HYDROXIDE, INNER SALT, DISODIUM SALT

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

Structure

InChI Key FXCLUQXCPUCBCZ-UHFFFAOYSA-O
Smiles [Na+].[Na+].CCN(Cc1cccc(c1)[S]([O-])(=O)=O)c2ccc3nc4ccc(Nc5ccc(Nc6nc(Cl)nc(Nc7cccc(c7)[P](O)(O)=O)n6)cc5[S]([O-])(=O)=O)cc4[n+](c8ccc(OC)c(c8)[S]([O-])(=O)=O)c3c2;[NH4+].[NH4+].[NH4+].CCN(Cc1cccc(c1)[S]([O-])(=O)=O)c2ccc3nc4ccc(Nc5ccc(Nc6nc(Cl)nc(Nc7cccc(c7)[P](O)([O-])=O)n6)cc5[S]([O-])(=O)=O)cc4[n+](c8ccc(OC)c(c8)[S]([O-])(=O)=O)c3c2
InChI
InChI=1S/C43H37ClN9O13PS3/c1-3-52(24-25-6-4-9-32(18-25)68(57,58)59)29-12-16-34-37(22-29)53(30-13-17-38(66-2)40(23-30)70(63,64)65)36-20-27(10-14-33(36)48-34)45-35-15-11-28(21-39(35)69(60,61)62)47-43-50-41(44)49-42(51-43)46-26-7-5-8-31(19-26)67(54,55)56/h4-23H,3,24H2,1-2H3,(H7,46,47,48,49,50,51,54,55,56,57,58,59,60,61,62,63,64,65)/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H38Cl1N9O13P1S3
Molecular Weight 1050.12
AlogP 3.27
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 337.38
Heavy Atoms 70.0

Cross References

Resources Reference
CAS NUMBER 69013-35-0
NORMAN SUSDAT
CONTENTS