(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone

Systemtic Name: (3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone Openeye Name: (3,5-dimethylbenzofuran-2-yl)-[4-(4-pyridylmethyl)-1,4-diazepan-4-ium-1-yl]methanone CAS Name: (3,5-dimethyl-2-benzofuranyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone IUPAC Name: (3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone Traditional Name: (3,5-dimethylbenzofuran-2-yl)-[4-(4-pyridylmethyl)-1,4-diazepan-4-ium-1-yl]methanone Formula: C22H26N3O2+ MolecularWeight: 364.46074

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(=C2C)C(=O)N3CCC[NH+](CC3)CC4=CC=NC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)OC(=C2C)C(=O)N3CCC[NH+](CC3)CC4=CC=NC=C4

InChI

InChI=1S/C22H25N3O2/c1-16-4-5-20-19(14-16)17(2)21(27-20)22(26)25-11-3-10-24(12-13-25)15-18-6-8-23-9-7-18/h4-9,14H,3,10-13,15H2,1-2H3/p+1