2-NAPHTHALENESULFONIC ACID, 6-[[2-AMINO-4-[(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-3-[[4-[[4-[[7-[[2-AMINO-4-[(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO]PHENYL]AMINO]-3-SULFOPHENYL]AZO]-4-HYDROXY-, TRISODIUM SALT

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

Structure

InChI Key ZCLZGAIIRSGUNH-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=CC(N=NC3=CC=C(C=C3N)NCCO)=CC2=C(O)C1N=NC4=CC=C(C=C4)NC5=CC=C(N=NC=6C(O)=C7C=C(N=NC8=CC=C(C=C8N)NCCO)C=CC7=CC6S(=O)(=O)[O-])C=C5S(=O)(=O)[O-]
InChI
InChI=1/C48H43N13O13S3.3Na/c49-37-23-30(51-15-17-62)9-12-39(37)58-55-32-3-1-26-19-43(76(69,70)71)45(47(64)35(26)21-32)60-54-29-7-5-28(6-8-29)53-41-14-11-34(25-42(41)75(66,67)68)57-61-46-44(77(72,73)74)20-27-2-4-33(22-36(27)48(46)65)56-59-40-13-10-31(24-38(40)50)52-16-18-63;;;/h1-14,19-25,51-53,62-65H,15-18,49-50H2,(H,66,67,68)(H,69,70,71)(H,72,73,74);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H43N13O13S3
Molecular Weight 1171.17
AlogP -0.07
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 19.0
Polar Surface Area 439.53
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 6428-38-2
NORMAN SUSDAT
CONTENTS