methyl hydrogen sulfate; (2E)-1-methyl-2-[(2E)-2-(8-phenylmethoxy-1H-quinolin-2-ylidene)ethylidene]quinolin-1-ium-8-one

Systemtic Name: methyl hydrogen sulfate; (2E)-1-methyl-2-[(2E)-2-(8-phenylmethoxy-1H-quinolin-2-ylidene)ethylidene]quinolin-1-ium-8-one Openeye Name: (2E)-2-[(2E)-2-(8-benzyloxy-1H-quinolin-2-ylidene)ethylidene]-1-methyl-quinolin-1-ium-8-one; methyl hydrogen sulfate CAS Name: (2E)-1-methyl-2-[(2E)-2-(8-phenylmethoxy-1H-quinolin-2-ylidene)ethylidene]-8-quinolin-1-iumone; sulfuric acid methyl ester IUPAC Name: methyl hydrogen sulfate; (2E)-1-methyl-2-[(2E)-2-(8-phenylmethoxy-1H-quinolin-2-ylidene)ethylidene]quinolin-1-ium-8-one Traditional Name: (2E)-2-[(2E)-2-(8-benzoxy-1H-quinolin-2-ylidene)ethylidene]-1-methyl-quinolin-1-ium-8-one; sulfuric acid methyl ester Formula: C29H27N2O6S+ MolecularWeight: 531.59948

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C(=CC=CC2=O)C=CC1=CC=C3C=CC4=C(N3)C(=CC=C4)OCC5=CC=CC=C5.COS(=O)(=O)O

Isomeric SMILES

C[N+]\1=C2C(=CC=CC2=O)C=C/C1=C\C=C\3/C=CC4=C(N3)C(=CC=C4)OCC5=CC=CC=C5.COS(=O)(=O)O

InChI

InChI=1S/C28H22N2O2.CH4O4S/c1-30-24(17-14-22-10-5-11-25(31)28(22)30)18-16-23-15-13-21-9-6-12-26(27(21)29-23)32-19-20-7-3-2-4-8-20;1-5-6(2,3)4/h2-18H,19H2,1H3;1H3,(H,2,3,4)/p+1