PENTASODIUM 7-[[3-(ACETYLAMINO)-4-[[4-[[5-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]-2-SULPHONATOPHENYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE

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

Structure

InChI Key IBAMSWYXGYXUQF-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C(=C4)NC=5N=C(Cl)N=C(N5)NC6=CC=C(N=NC7=CC8=C(C=C(C=C8S(=O)(=O)[O-])S(=O)(=O)[O-])C=C7S(=O)(=O)[O-])C=C6NC(=O)C)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]
InChI
InChI=1/C41H29ClN10O18S5.5Na/c1-17(53)44-26-13-20(51-52-28-15-24-18(11-32(28)74(65,66)67)10-21(71(56,57)58)14-31(24)73(62,63)64)6-8-25(26)46-40-48-39(42)49-41(50-40)47-27-12-19(7-9-30(27)72(59,60)61)45-29-16-33(75(68,69)70)36(43)35-34(29)37(54)22-4-2-3-5-23(22)38(35)55;;;;;/h2-16,45H,43H2,1H3,(H,44,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,46,47,48,49,50);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H29ClN10O18S5
Molecular Weight 1253.91
AlogP -12.18
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 484.69
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 73398-35-3
NORMAN SUSDAT
CONTENTS