XANTHYLIUM, 3,6-BIS(DIETHYLAMINO)-9-[2-(METHOXYCARBONYL)PHENYL]-, MOLYBDATESILICATE

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID501014693

Structure

InChI Key CKWBPLIGATTWOU-UHFFFAOYSA-L
Smiles O[Si]([O-])=O.O[Mo](O)(=O)=O.CCN(CC)C1=CC2=C(C=C1)C(C1=CC=CC=C1C(=O)OC)=C1C=CC(C=C1O2)=[N+](CC)CC
InChI
InChI=1S/C29H33N2O3.Mo.HO3Si.2H2O.2O/c1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5;;1-4(2)3;;;;/h10-19H,6-9H2,1-5H3;;1H;2*1H2;;/q+1;+2;-1;;;;/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36MoN2O10Si
Molecular Weight 698.12
AlogP 4.17
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 221.44
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 102082-92-8
NORMAN SUSDAT
PubChem 44148792
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