3-(1,3-benzodioxol-5-yl)-1-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]propan-1-one

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-1-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]propan-1-one Openeye Name: 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-4-ium-1-yl)propan-1-one CAS Name: 3-(1,3-benzodioxol-5-yl)-1-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-1-propanone IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-4-ium-1-yl)propan-1-one Traditional Name: 3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-4-ium-1-yl)propan-1-one Formula: C22H27N2O3+ MolecularWeight: 367.46138

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)CCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)CCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4

InChI

InChI=1S/C22H26N2O3/c25-22(10-8-18-7-9-20-21(15-18)27-17-26-20)24-12-4-11-23(13-14-24)16-19-5-2-1-3-6-19/h1-3,5-7,9,15H,4,8,10-14,16-17H2/p+1