3-carboxy-3,5-bis(oxidanyl)-5-oxidanylidene-pentanoate; 2-[2-[3-[2-(diethylazaniumyl)ethoxycarbonyl]-1,2-dimethyl-indol-5-yl]oxyethanoyloxy]ethyl-diethyl-azanium

Systemtic Name: 3-carboxy-3,5-bis(oxidanyl)-5-oxidanylidene-pentanoate; 2-[2-[3-[2-(diethylazaniumyl)ethoxycarbonyl]-1,2-dimethyl-indol-5-yl]oxyethanoyloxy]ethyl-diethyl-azanium Openeye Name: 3-carboxy-3,5-dihydroxy-5-oxo-pentanoate; 2-[2-[3-[2-(diethylammonio)ethoxycarbonyl]-1,2-dimethyl-indol-5-yl]oxyacetyl]oxyethyl-diethyl-ammonium CAS Name: 3-carboxy-3,5-dihydroxy-5-oxopentanoate; 2-[[5-[2-[2-(diethylammonio)ethoxy]-2-oxoethoxy]-1,2-dimethyl-3-indolyl]-oxomethoxy]ethyl-diethylammonium IUPAC Name: 3-carboxy-3,5-dihydroxy-5-oxopentanoate; 2-[2-[3-[2-(diethylazaniumyl)ethoxycarbonyl]-1,2-dimethylindol-5-yl]oxyacetyl]oxyethyl-diethylazanium Traditional Name: 3-carboxy-3,5-dihydroxy-5-keto-valerate; 2-[2-[3-[2-(diethylammonio)ethoxycarbonyl]-1,2-dimethyl-indol-5-yl]oxyacetyl]oxyethyl-diethyl-ammonium Formula: C37H55N3O19 MolecularWeight: 845.8413

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCC[NH+](CC)CC)C)C.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O

Isomeric SMILES

CC[NH+](CC)CCOC(=O)COC1=CC2=C(C=C1)N(C(=C2C(=O)OCC[NH+](CC)CC)C)C.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O

InChI

InChI=1S/C25H39N3O5.2C6H8O7/c1-7-27(8-2)13-15-31-23(29)18-33-20-11-12-22-21(17-20)24(19(5)26(22)6)25(30)32-16-14-28(9-3)10-4;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h11-12,17H,7-10,13-16,18H2,1-6H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)