7-(diethylamino)-6-methyl-spiro[2-benzofuran-3,9'-xanthene]-1-one hydrate

Systemtic Name: 7-(diethylamino)-6-methyl-spiro[2-benzofuran-3,9'-xanthene]-1-one hydrate Openeye Name: 7-(diethylamino)-6-methyl-spiro[isobenzofuran-3,9'-xanthene]-1-one hydrate CAS Name: 7-(diethylamino)-6-methyl-1-spiro[isobenzofuran-3,9'-xanthene]one hydrate IUPAC Name: 7-(diethylamino)-6-methylspiro[2-benzofuran-3,9'-xanthene]-1-one hydrate Traditional Name: 7-(diethylamino)-6-methyl-spiro[phthalan-3,9'-xanthene]-1-one hydrate Formula: C50H48N2O7 MolecularWeight: 788.92532

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=C(C=CC2=C1C(=O)OC23C4=CC=CC=C4OC5=CC=CC=C35)C.CCN(CC)C1=C(C=CC2=C1C(=O)OC23C4=CC=CC=C4OC5=CC=CC=C35)C.O

Isomeric SMILES

CCN(CC)C1=C(C=CC2=C1C(=O)OC23C4=CC=CC=C4OC5=CC=CC=C35)C.CCN(CC)C1=C(C=CC2=C1C(=O)OC23C4=CC=CC=C4OC5=CC=CC=C35)C.O

InChI

InChI=1S/2C25H23NO3.H2O/c2*1-4-26(5-2)23-16(3)14-15-19-22(23)24(27)29-25(19)17-10-6-8-12-20(17)28-21-13-9-7-11-18(21)25;/h2*6-15H,4-5H2,1-3H3;1H2