(2,2-dimethyl-6-oxidanylidene-1,3-dioxin-4-yl)oxidanium; (5-sulfoquinolin-8-yl)oxidanium; titanium

Systemtic Name: (2,2-dimethyl-6-oxidanylidene-1,3-dioxin-4-yl)oxidanium; (5-sulfoquinolin-8-yl)oxidanium; titanium Openeye Name: (2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)oxonium; (5-sulfo-8-quinolyl)oxonium; titanium CAS Name: (2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)oxonium; (5-sulfo-8-quinolinyl)oxonium; titanium IUPAC Name: (2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)oxidanium; (5-sulfoquinolin-8-yl)oxidanium; titanium Traditional Name: (6-keto-2,2-dimethyl-1,3-dioxin-4-yl)oxonium; (5-sulfo-8-quinolyl)oxonium; titanium Formula: C30H34N2O16S2Ti+4 MolecularWeight: 790.59176

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OC(=CC(=O)O1)[OH2+])C.CC1(OC(=CC(=O)O1)[OH2+])C.C1=CC2=C(C=CC(=C2N=C1)[OH2+])S(=[OH+])(=O)[O-].C1=CC2=C(C=CC(=C2N=C1)[OH2+])S(=[OH+])(=O)[O-].[Ti]

Isomeric SMILES

CC1(OC(=CC(=O)O1)[OH2+])C.CC1(OC(=CC(=O)O1)[OH2+])C.C1=CC2=C(C=CC(=C2N=C1)[OH2+])S(=[OH+])(=O)[O-].C1=CC2=C(C=CC(=C2N=C1)[OH2+])S(=[OH+])(=O)[O-].[Ti]

InChI

InChI=1S/2C9H7NO4S.2C6H8O4.Ti/c2*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;2*1-6(2)9-4(7)3-5(8)10-6;/h2*1-5,11H,(H,12,13,14);2*3,7H,1-2H3;/p+4