5-azanyl-3-(1-butyl-1-methyl-piperidin-1-ium-4-yl)-6-chloranyl-3-methyl-2H-1,4-benzodioxine-8-carboxylate iodide

Systemtic Name: 5-azanyl-3-(1-butyl-1-methyl-piperidin-1-ium-4-yl)-6-chloranyl-3-methyl-2H-1,4-benzodioxine-8-carboxylate iodide Openeye Name: 5-amino-3-(1-butyl-1-methyl-piperidin-1-ium-4-yl)-6-chloro-3-methyl-2H-1,4-benzodioxine-8-carboxylate iodide CAS Name: 5-amino-3-(1-butyl-1-methyl-4-piperidin-1-iumyl)-6-chloro-3-methyl-2H-1,4-benzodioxin-8-carboxylate iodide IUPAC Name: 5-amino-3-(1-butyl-1-methylpiperidin-1-ium-4-yl)-6-chloro-3-methyl-2H-1,4-benzodioxine-8-carboxylate iodide Traditional Name: 5-amino-3-(1-butyl-1-methyl-piperidin-1-ium-4-yl)-6-chloro-3-methyl-2H-1,4-benzodioxin-8-carboxylate iodide Formula: C20H29ClIN2O4- MolecularWeight: 523.81273

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCC(CC1)C2(COC3=C(O2)C(=C(C=C3C(=O)[O-])Cl)N)C)C.[I-]

Isomeric SMILES

CCCC[N+]1(CCC(CC1)C2(COC3=C(O2)C(=C(C=C3C(=O)[O-])Cl)N)C)C.[I-]

InChI

InChI=1S/C20H29ClN2O4.HI/c1-4-5-8-23(3)9-6-13(7-10-23)20(2)12-26-17-14(19(24)25)11-15(21)16(22)18(17)27-20;/h11,13H,4-10,12,22H2,1-3H3;1H/p-1