6,13-DICHLORO-3,10-BIS[[4-[[4-CHLORO-6-[(3-PHOSPHONOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2,5-DISULPHOPHENYL]AMINO]-4,11-TRIPHENODIOXAZINEDISULPHONIC ACID, AMMONIUM SODIUM SALT

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

Structure

InChI Key NUYPELOUSXRAIT-UHFFFAOYSA-N
Smiles [NH4+].[Na+].O[P](O)(=O)c1cccc(Nc2nc(Cl)nc(Nc3cc(c(Nc4ccc5N=C6C(=C7Oc8cc(c(Nc9cc(c(Nc%10nc(Cl)nc(Nc%11cccc(c%11)[P](O)(O)=O)n%10)cc9[S](O)(=O)=O)[S](O)(=O)=O)cc8N=C7C(=C6Oc5c4[S]([O-])(=O)=O)Cl)[S]([O-])(=O)=O)Cl)cc3[S](O)(=O)=O)[S](O)(=O)=O)n2)c1
InChI
InChI=1S/C48H32Cl4N14O26P2S6/c49-35-38-41(92-39-21(57-38)7-8-22(42(39)100(88,89)90)55-25-12-32(97(79,80)81)27(14-30(25)95(73,74)75)59-47-63-43(51)61-45(65-47)53-17-3-1-5-19(9-17)93(67,68)69)36(50)37-40(35)91-29-16-34(99(85,86)87)24(11-23(29)58-37)56-26-13-33(98(82,83)84)28(15-31(26)96(76,77)78)60-48-64-44(52)62-46(66-48)54-18-4-2-6-20(10-18)94(70,71)72/h1-16,55-56H,(H2,67,68,69)(H2,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H2,53,59,61,63,65)(H2,54,60,62,64,66)

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H32Cl4N14O26P2S6
Molecular Weight 1613.82
AlogP 4.02
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 16.0
Number of Rotational Bond 16.0
Polar Surface Area 646.9
Heavy Atoms 100.0

Cross References

Resources Reference
CAS NUMBER 70851-42-2
NORMAN SUSDAT
CONTENTS