2-(3,6-Dihydroxy-2,4,5,7-tetraiodoxanthen-9-yl)benzoic acid, aluminium salt

Catalog Number	ACM12227780-2
CAS	12227-78-0
Synonyms	Erythrosine aluminum lake
Molecular Weight	2561.6
Molecular Formula	C60H24Al2I12O15
Canonical SMILES	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I.C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I.C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I.[Al].[Al]
InChI	InChI=1S/3C20H8I4O5.2Al/c3*21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;/h3*1-6,25-26H;
InChI Key	QBWDXXGBOUJUAL-UHFFFAOYSA-N
Appearance	Powder
Complexity	645
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	0
Exact Mass	2560.9283
Heavy Atom Count	89
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	6
Monoisotopic Mass	2560.9283
Rotatable Bond Count	0
Topological Polar Surface Area	228 Ų