BIS[2-[2-[4-[(2-ETHOXYETHYL)ETHYLAMINO]-O-TOLYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM] TETRACHLOROZINCATE

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Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID90234675

Structure

InChI Key PNKCALRXYHCYSH-UHFFFAOYSA-J
Smiles Cl[Zn-2](Cl)(Cl)Cl.O(CC)CCN(C1=CC=C(C=CC2=[N+](C=3C=CC=CC3C2(C)C)C)C(=C1)C)CC.O(CC)CCN(C1=CC=C(C=CC2=[N+](C=3C=CC=CC3C2(C)C)C)C(=C1)C)CC
InChI
InChI=1/2C26H35N2O.4ClH.Zn/c2*1-7-28(17-18-29-8-2)22-15-13-21(20(3)19-22)14-16-25-26(4,5)23-11-9-10-12-24(23)27(25)6;;;;;/h2*9-16,19H,7-8,17-18H2,1-6H3;4*1H;/q2*+1;;;;;+2/p-4/r2C26H35N2O.Cl4Zn/c2*1-7-28(17-18-29-8-2)22-15-13-21(20(3)19-22)14-16-25-26(4,5)23-11-9-10-12-24(23)27(25)6;1-5(2,3)4/h2*9-16,19H,7-8,17-18H2,1-6H3;/q2*+1;-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H35N2O
Molecular Weight 986.35
AlogP 13.91
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 30.96
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 85455-55-6
NORMAN SUSDAT
CONTENTS