DISODIUM 2,2'-(9,10-DIOXOANTHRACENE-1,4-DIYLDIIMINO)BIS(5-BUTYLBENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key BOXAUJCFZBSNKZ-UHFFFAOYSA-L
Smiles CCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3S(=O)(=O)O[Na])c4C(=O)c5ccccc5C(=O)c24)c(c1)S(=O)(=O)O[Na]
InChI
InChI=1/C34H34N2O8S2.2Na/c1-3-5-9-21-13-15-25(29(19-21)45(39,40)41)35-27-17-18-28(32-31(27)33(37)23-11-7-8-12-24(23)34(32)38)36-26-16-14-22(10-6-4-2)20-30(26)46(42,43)44;;/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/rC34H32N2Na2O8S2/c1-3-5-9-21-13-15-25(29(19-21)47(41,42)45-37)35-27-17-18-28(32-31(27)33(39)23-11-7-8-12-24(23)34(32)40)36-26-16-14-22(10-6-4-2)20-30(26)48(43,44)46-38/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O8S2.2Na
Molecular Weight 706.14
AlogP 6.21
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 144.94
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 6408-57-7
NORMAN SUSDAT
CONTENTS