3-ethoxycarbonyl-2-methyl-4-[(S)-pyridin-3-yl(pyrrolidin-1-ium-1-yl)methyl]benzo[g][1]benzofuran-5-olate

Systemtic Name: 3-ethoxycarbonyl-2-methyl-4-[(S)-pyridin-3-yl(pyrrolidin-1-ium-1-yl)methyl]benzo[g][1]benzofuran-5-olate Openeye Name: 3-ethoxycarbonyl-2-methyl-4-[(S)-3-pyridyl(pyrrolidin-1-ium-1-yl)methyl]benzo[g]benzofuran-5-olate CAS Name: 3-ethoxycarbonyl-2-methyl-4-[(S)-3-pyridinyl(1-pyrrolidin-1-iumyl)methyl]-5-benzo[g]benzofuranolate IUPAC Name: 3-ethoxycarbonyl-2-methyl-4-[(S)-pyridin-3-yl(pyrrolidin-1-ium-1-yl)methyl]benzo[g][1]benzofuran-5-olate Traditional Name: 3-carbethoxy-2-methyl-4-[(S)-3-pyridyl(pyrrolidin-1-ium-1-yl)methyl]benzo[g]benzofuran-5-olate Formula: C26H26N2O4 MolecularWeight: 430.49564

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)[O-])C(C4=CN=CC=C4)[NH+]5CCCC5)C

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)[O-])[C@H](C4=CN=CC=C4)[NH+]5CCCC5)C

InChI

InChI=1S/C26H26N2O4/c1-3-31-26(30)20-16(2)32-25-19-11-5-4-10-18(19)24(29)22(21(20)25)23(28-13-6-7-14-28)17-9-8-12-27-15-17/h4-5,8-12,15,23,29H,3,6-7,13-14H2,1-2H3/t23-/m0/s1