3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)propan-1-one chloride

Systemtic Name: 3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)propan-1-one chloride Openeye Name: 3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)propan-1-one chloride CAS Name: 3-(1-azepan-1-iumyl)-1-(1,3-benzodioxol-5-yl)-1-propanone chloride IUPAC Name: 3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)propan-1-one chloride Traditional Name: 3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)propan-1-one chloride Formula: C16H22ClNO3 MolecularWeight: 311.80378

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CCC(=O)C2=CC3=C(C=C2)OCO3.[Cl-]

Isomeric SMILES

C1CCC[NH+](CC1)CCC(=O)C2=CC3=C(C=C2)OCO3.[Cl-]

InChI

InChI=1S/C16H21NO3.ClH/c18-14(7-10-17-8-3-1-2-4-9-17)13-5-6-15-16(11-13)20-12-19-15;/h5-6,11H,1-4,7-10,12H2;1H