ethyl 2-methyl-4-[(S)-(4-methylpiperazin-4-ium-1-yl)-pyridin-3-yl-methyl]-5-oxidanyl-benzo[g][1]benzofuran-3-carboxylate

Systemtic Name: ethyl 2-methyl-4-[(S)-(4-methylpiperazin-4-ium-1-yl)-pyridin-3-yl-methyl]-5-oxidanyl-benzo[g][1]benzofuran-3-carboxylate Openeye Name: ethyl 5-hydroxy-2-methyl-4-[(S)-(4-methylpiperazin-4-ium-1-yl)-(3-pyridyl)methyl]benzo[g]benzofuran-3-carboxylate CAS Name: 5-hydroxy-2-methyl-4-[(S)-(4-methyl-1-piperazin-4-iumyl)-(3-pyridinyl)methyl]-3-benzo[g]benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 5-hydroxy-2-methyl-4-[(S)-(4-methylpiperazin-4-ium-1-yl)-pyridin-3-ylmethyl]benzo[g][1]benzofuran-3-carboxylate Traditional Name: 5-hydroxy-2-methyl-4-[(S)-(4-methylpiperazin-4-ium-1-yl)-(3-pyridyl)methyl]benzo[g]benzofuran-3-carboxylic acid ethyl ester Formula: C27H30N3O4+ MolecularWeight: 460.5448

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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)N5CC[NH+](CC5)C)C

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)[C@H](C4=CN=CC=C4)N5CC[NH+](CC5)C)C

InChI

InChI=1S/C27H29N3O4/c1-4-33-27(32)21-17(2)34-26-20-10-6-5-9-19(20)25(31)23(22(21)26)24(18-8-7-11-28-16-18)30-14-12-29(3)13-15-30/h5-11,16,24,31H,4,12-15H2,1-3H3/p+1/t24-/m0/s1