aluminum 2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]benzoate trichloride

Systemtic Name: aluminum 2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]benzoate trichloride Openeye Name: aluminum 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]benzoate trichloride CAS Name: aluminum 2-[3-(diethylamino)-6-diethyliminio-9-xanthenyl]benzoate trichloride IUPAC Name: aluminum 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate trichloride Traditional Name: aluminum 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]benzoate trichloride Formula: C84H90AlCl3N6O9 MolecularWeight: 1460.988738

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].[Al+3].[Cl-].[Cl-].[Cl-]

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].[Al+3].[Cl-].[Cl-].[Cl-]

InChI

InChI=1S/3C28H30N2O3.Al.3ClH/c3*1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;;;;/h3*9-18H,5-8H2,1-4H3;;3*1H/q;;;+3;;;/p-3