2-[[4-[BIS(2-HYDROXYPROPYL)AMINO]-6-[4-[2-[4-[[4-[BIS(2-HYDROXYPROPYL)AMINO]-6-(2,5-DISULFONATOANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFONATOPHENYL]ETHENYL]-3-SULFONATOANILINO]-1,3,5-TRIAZIN-2-YL]AMINO]BENZENE-1,4-DISULFONIC ACID

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

Structure

InChI Key GGZZBXBLEDKGIP-AATRIKPKSA-N
Smiles CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(ccc5S(O)(=O)=O)S(O)(=O)=O)nc(n4)N(CC(C)O)CC(C)O)cc3S(O)(=O)=O)c(c2)S(O)(=O)=O)nc(Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)n1
InChI
InChI=1S/C44H52N12O22S6/c1-23(57)19-55(20-24(2)58)43-51-39(49-41(53-43)47-33-17-31(79(61,62)63)11-13-35(33)81(67,68)69)45-29-9-7-27(37(15-29)83(73,74)75)5-6-28-8-10-30(16-38(28)84(76,77)78)46-40-50-42(54-44(52-40)56(21-25(3)59)22-26(4)60)48-34-18-32(80(64,65)66)12-14-36(34)82(70,71)72/h5-18,23-26,57-60H,19-22H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H52N12O22S6
Molecular Weight 1292.16
AlogP -0.49
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 22.0
Polar Surface Area 552.0
Heavy Atoms 84.0

Cross References

Resources Reference
NORMAN SUSDAT
CONTENTS