2-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)-1,3-benzoxazole iodide

Systemtic Name: 2-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)-1,3-benzoxazole iodide Openeye Name: 2-(4-allyl-4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-benzoxazole iodide CAS Name: 2-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)-1,3-benzoxazole iodide IUPAC Name: 2-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)-1,3-benzoxazole iodide Traditional Name: 2-(4-allyl-4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-benzoxazole iodide Formula: C16H22IN3O MolecularWeight: 399.26985

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCN(CC1)C2=NC3=CC=CC=C3O2)CC=C.[I-]

Isomeric SMILES

C[N+]1(CCCN(CC1)C2=NC3=CC=CC=C3O2)CC=C.[I-]

InChI

InChI=1S/C16H22N3O.HI/c1-3-11-19(2)12-6-9-18(10-13-19)16-17-14-7-4-5-8-15(14)20-16;/h3-5,7-8H,1,6,9-13H2,2H3;1H/q+1;/p-1