6-bromanyl-3-ethoxycarbonyl-1-methyl-2-(phenoxymethyl)-4-(piperidin-1-ium-1-ylmethyl)indol-5-olate

Systemtic Name: 6-bromanyl-3-ethoxycarbonyl-1-methyl-2-(phenoxymethyl)-4-(piperidin-1-ium-1-ylmethyl)indol-5-olate Openeye Name: 6-bromo-3-ethoxycarbonyl-1-methyl-2-(phenoxymethyl)-4-(piperidin-1-ium-1-ylmethyl)indol-5-olate CAS Name: 6-bromo-3-ethoxycarbonyl-1-methyl-2-(phenoxymethyl)-4-(1-piperidin-1-iumylmethyl)-5-indololate IUPAC Name: 6-bromo-3-ethoxycarbonyl-1-methyl-2-(phenoxymethyl)-4-(piperidin-1-ium-1-ylmethyl)indol-5-olate Traditional Name: 6-bromo-3-carbethoxy-1-methyl-2-(phenoxymethyl)-4-(piperidin-1-ium-1-ylmethyl)indol-5-olate Formula: C25H29BrN2O4 MolecularWeight: 501.41276

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+]3CCCCC3)[O-])Br)C)COC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)C[NH+]3CCCCC3)[O-])Br)C)COC4=CC=CC=C4

InChI

InChI=1S/C25H29BrN2O4/c1-3-31-25(30)23-21(16-32-17-10-6-4-7-11-17)27(2)20-14-19(26)24(29)18(22(20)23)15-28-12-8-5-9-13-28/h4,6-7,10-11,14,29H,3,5,8-9,12-13,15-16H2,1-2H3