2,6-bis[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-4-(phenylsulfanylmethyl)-1-benzofuran-5-olate

Systemtic Name: 2,6-bis[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-4-(phenylsulfanylmethyl)-1-benzofuran-5-olate Openeye Name: 2,6-bis[(dimethylammonio)methyl]-3-ethoxycarbonyl-4-(phenylsulfanylmethyl)benzofuran-5-olate CAS Name: 2,6-bis[(dimethylammonio)methyl]-3-ethoxycarbonyl-4-[(phenylthio)methyl]-5-benzofuranolate IUPAC Name: 2,6-bis[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-4-(phenylsulfanylmethyl)-1-benzofuran-5-olate Traditional Name: 3-carbethoxy-2,6-bis[(dimethylammonio)methyl]-4-[(phenylthio)methyl]benzofuran-5-olate Formula: C24H31N2O4S+ MolecularWeight: 443.57894

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)C[NH+](C)C)[O-])CSC3=CC=CC=C3)C[NH+](C)C

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C(=C2)C[NH+](C)C)[O-])CSC3=CC=CC=C3)C[NH+](C)C

InChI

InChI=1S/C24H30N2O4S/c1-6-29-24(28)22-20(14-26(4)5)30-19-12-16(13-25(2)3)23(27)18(21(19)22)15-31-17-10-8-7-9-11-17/h7-12,27H,6,13-15H2,1-5H3/p+1