HEXASODIUM 4,4-[VINYLENEBIS[(3-SULPHONATO-4,1-PHENYLENE)IMINO[6-MORPHOLINO-1,3,5-TRIAZINE-4,2-DIYL]IMINO]]BIS[5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE]

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

Structure

InChI Key KQRXXYPPZZWIBM-QQGDUZMZSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1c(N=Nc2ccccc2)c(cc3cc(cc(Nc4nc(Nc5ccc(C=Cc6ccc(Nc7nc(Nc8cc(cc9cc(c(N=Nc%10ccccc%10)c(O)c89)[S]([O-])(=O)=O)[S]([O-])(=O)=O)nc(n7)N%11CCOCC%11)cc6[S]([O-])(=O)=O)c(c5)[S]([O-])(=O)=O)nc(n4)N%12CCOCC%12)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C60H52N16O22S6/c77-53-49-35(27-47(103(91,92)93)51(53)73-71-37-7-3-1-4-8-37)25-41(99(79,80)81)31-43(49)63-57-65-55(67-59(69-57)75-17-21-97-22-18-75)61-39-15-13-33(45(29-39)101(85,86)87)11-12-34-14-16-40(30-46(34)102(88,89)90)62-56-66-58(70-60(68-56)76-19-23-98-24-20-76)64-44-32-42(100(82,83)84)26-36-28-48(104(94,95)96)52(54(78)50(36)44)74-72-38-9-5-2-6-10-38/h1-16,25-32,77-78H,17-24H2,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,61,63,65,67,69)(H2,62,64,66,68,70)/b12-11+,73-71?,74-72?

Physicochemical Descriptors

Property Name Value
Molecular Formula C60H52N16O22S6
Molecular Weight 1540.18
AlogP 6.59
Hydrogen Bond Acceptor 28.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 18.0
Polar Surface Area 579.44
Heavy Atoms 104.0

Cross References

Resources Reference
CAS NUMBER 17791-81-0
NORMAN SUSDAT
CONTENTS