3,3-bis(1-methyl-1-octyl-indol-1-ium-3-yl)-2-benzofuran-1-one

Systemtic Name: 3,3-bis(1-methyl-1-octyl-indol-1-ium-3-yl)-2-benzofuran-1-one Openeye Name: 3,3-bis(1-methyl-1-octyl-indol-1-ium-3-yl)isobenzofuran-1-one CAS Name: 3,3-bis(1-methyl-1-octyl-3-indol-1-iumyl)-1-isobenzofuranone IUPAC Name: 3,3-bis(1-methyl-1-octylindol-1-ium-3-yl)-2-benzofuran-1-one Traditional Name: 3,3-bis(1-methyl-1-octyl-indol-1-ium-3-yl)phthalide Formula: C42H54N2O2+2 MolecularWeight: 618.89036

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+]1(C=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C[N+](C6=CC=CC=C65)(C)CCCCCCCC)C

Isomeric SMILES

CCCCCCCC[N+]1(C=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C[N+](C6=CC=CC=C65)(C)CCCCCCCC)C

InChI

InChI=1S/C42H54N2O2/c1-5-7-9-11-13-21-29-43(3)31-37(33-23-16-19-27-39(33)43)42(36-26-18-15-25-35(36)41(45)46-42)38-32-44(4,30-22-14-12-10-8-6-2)40-28-20-17-24-34(38)40/h15-20,23-28,31-32H,5-14,21-22,29-30H2,1-4H3/q+2