CUPRATE(2-), [29H,31H-PHTHALOCYANINEDISULFONATO(4-)-N29,N30,N31,N32]-,DIHYDROGEN, COMPD. WITH 2-ETHYL-N-(2-ETHYLHEXYL)-1-HEXANAMINE (1:2)

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID40904417

Structure

InChI Key GBTNCRZBGFMBGM-UHFFFAOYSA-N
Smiles [Cu++].CCCCC(CC)CNCC(CC)CCCC.CCCCC(CC)CNCC(CC)CCCC.OS(=O)(=O)C1=CC2=C3[N-]C(=N/C4=NC(N=C5/[N-]C(=N/C6=N/C(=N3)/C3=C6C=C(C=C3)S(O)(=O)=O)C3=C5C=CC=C3)C3=C4C=CC=C3)C2C=C1
InChI
InChI=1S/C32H18N8O6S2.2C16H35N.Cu/c41-47(42,43)15-9-11-21-23(13-15)32-38-29(21)36-27-18-6-2-1-5-17(18)25(34-27)33-26-19-7-3-4-8-20(19)28(35-26)37-31-24-14-16(48(44,45)46)10-12-22(24)30(39-31)40-32;2*1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;/h1-14,21,25H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*15-17H,5-14H2,1-4H3;/q-2;;;+2

Physicochemical Descriptors

Property Name Value
Molecular Formula C64H88CuN10O6S2
Molecular Weight 1219.56
AlogP 14.46
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 26.0
Polar Surface Area 235.16
Heavy Atoms 83.0

Cross References

Resources Reference
CAS NUMBER 68155-92-0
NORMAN SUSDAT
PubChem 135991800
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