1-benzothiophen-2-yl-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]methanone

Systemtic Name: 1-benzothiophen-2-yl-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]methanone Openeye Name: benzothiophen-2-yl-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]methanone CAS Name: 1-benzothiophen-2-yl-[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepan-1-yl]methanone IUPAC Name: 1-benzothiophen-2-yl-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]methanone Traditional Name: benzothiophen-2-yl-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]methanone Formula: C20H19F3N3OS+ MolecularWeight: 406.44457

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC3=CC=CC=C3S2)C4=[NH+]C=C(C=C4)C(F)(F)F

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC3=CC=CC=C3S2)C4=[NH+]C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C20H18F3N3OS/c21-20(22,23)15-6-7-18(24-13-15)25-8-3-9-26(11-10-25)19(27)17-12-14-4-1-2-5-16(14)28-17/h1-2,4-7,12-13H,3,8-11H2/p+1