TETRASODIUM 3,3'-[[6-[BIS(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZINE-2,4-DIYL]BIS(IMINO-4,1-PHENYLENEAZO)]BISNAPHTHALENE-1,5-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID2041254

Structure

InChI Key DSZRDVVIJSSFRS-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC3=CC=C(C=C3)NC=4N=C(N=C(N4)N(CCO)CCO)NC5=CC=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C=C5)=CC2S(=O)(=O)[O-]
InChI
InChI=1/C39H34N10O14S4.4Na/c50-17-15-49(16-18-51)39-43-37(40-23-7-11-25(12-8-23)45-47-27-19-31-29(35(21-27)66(58,59)60)3-1-5-33(31)64(52,53)54)42-38(44-39)41-24-9-13-26(14-10-24)46-48-28-20-32-30(36(22-28)67(61,62)63)4-2-6-34(32)65(55,56)57;;;;/h1-14,19-22,50-51H,15-18H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,40,41,42,43,44);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H34N10O14S4
Molecular Weight 1082.04
AlogP -7.08
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 17.0
Polar Surface Area 384.67
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 68155-60-2
NORMAN SUSDAT
PubChem 176278
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