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

Systemtic Name: (1-butyl-1-methyl-piperidin-1-ium-4-yl)methyl 5-azanyl-6-chloranyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate iodide Openeye Name: (1-butyl-1-methyl-piperidin-1-ium-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate iodide CAS Name: 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-carboxylic acid (1-butyl-1-methyl-4-piperidin-1-iumyl)methyl ester iodide IUPAC Name: (1-butyl-1-methylpiperidin-1-ium-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate iodide Traditional Name: 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-carboxylic acid (1-butyl-1-methyl-piperidin-1-ium-4-yl)methyl ester iodide Formula: C20H30ClIN2O4 MolecularWeight: 524.82067

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl)C.[I-]

Isomeric SMILES

CCCC[N+]1(CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl)C.[I-]

InChI

InChI=1S/C20H29ClN2O4.HI/c1-3-4-7-23(2)8-5-14(6-9-23)13-27-20(24)15-12-16(21)17(22)19-18(15)25-10-11-26-19;/h12,14H,3-11,13H2,1-2H3,(H-,22,24);1H