2,7-NAPHTHALENEDISULFONIC ACID, 4-HYDROXY-5-[[4-[[5-HYDROXY-6-[(4-METHOXY-2-SULFOPHENYL)AZO]-7-SULFO-2-NAPHTHALENYL]AMINO]-6-(4-MORPHOLINYL)-1,3,5-TRIAZIN-2-YL]AMINO]-3-[(2-SULFOPHENYL)AZO]-, PENTASODIUM SALT

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

Structure

InChI Key MZCYQFGVCVZZLQ-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C=C(C(N=NC=3C=CC=CC3S(=O)(=O)[O-])=C(O)C2C(=C1)NC4=NC(=NC(=N4)N5CCOCC5)NC=6C=CC7=C(O)C(N=NC8=CC=C(OC)C=C8S(=O)(=O)[O-])=C(C=C7C6)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C40H34N10O19S5.5Na/c1-68-23-7-9-27(30(18-23)72(59,60)61)47-48-34-31(73(62,63)64)16-20-14-22(6-8-25(20)36(34)51)41-38-43-39(45-40(44-38)50-10-12-69-13-11-50)42-28-19-24(70(53,54)55)15-21-17-32(74(65,66)67)35(37(52)33(21)28)49-46-26-4-2-3-5-29(26)71(56,57)58;;;;;/h2-9,14-19,51-52H,10-13H2,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,41,42,43,44,45);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H34N10O19S5
Molecular Weight 1227.97
AlogP -11.86
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 463.56
Heavy Atoms 79.0

Cross References

Resources Reference
CAS NUMBER 2184-15-8
NORMAN SUSDAT
CONTENTS