ETHANAMINIUM, N-[4-[[4-(DIETHYLAMINO)PHENYL]PHENYLMETHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-N-ETHYL-,HEXATRIACONTAOXO[PHOSPHATO(3-)]DODECAMOLYBDATE(3-) (3:1)

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID401015062

Structure

InChI Key JYUZHJGKBLFWSO-UHFFFAOYSA-N
Smiles C.C.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC.CCN(CC)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC
InChI
InChI=1S/3C27H33N2.2CH4/c3*1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;;/h3*9-21H,5-8H2,1-4H3;2*1H4/q3*+1;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C83H107N6
Molecular Weight 1187.85
AlogP 19.13
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 21.0
Polar Surface Area 18.75
Heavy Atoms 89.0

Cross References

Resources Reference
CAS NUMBER 68334-64-5
NORMAN SUSDAT
PubChem 11979726
CONTENTS