1-OCTADECANAMINIUM, N,N-DIMETHYL-N-OCTADECYL-, (SP-4-2)-[29H,31H-PHTHALOCYANINE-2-SULFONATO(3-)-?N29,?N30,?N31,?N32]CUPRATE(1-) (1:1)

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Keyword(s): Food Contact Chemicals ; Plastic additives
Molecule Category Free-form
EPA CompTox DTXSID50893580

Structure

InChI Key IPHJYJHJDIGARM-UHFFFAOYSA-M
Smiles [Cu++].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[O-]S(=O)(=O)C1=CC=C2C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C5N=C(N=C([N-]3)C2=C1)C1=CC=CC=C51)C1=CC=CC=C41
InChI
InChI=1S/C38H80N.C32H16N8O3S.Cu/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;/h5-38H2,1-4H3;1-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);/q+1;-2;+2/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C70H95CuN9O3S
Molecular Weight 1205.66
AlogP 18.89
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 35.0
Polar Surface Area 164.43
Heavy Atoms 84.0

Cross References

Resources Reference
CAS NUMBER 70750-63-9
NORMAN SUSDAT
CONTENTS