1,4-dithiepan-6-yl-[[2-[methyl-(phenylmethyl)amino]pyridin-1-ium-3-yl]methyl]azanium

Systemtic Name: 1,4-dithiepan-6-yl-[[2-[methyl-(phenylmethyl)amino]pyridin-1-ium-3-yl]methyl]azanium Openeye Name: [2-[benzyl(methyl)amino]pyridin-1-ium-3-yl]methyl-(1,4-dithiepan-6-yl)ammonium CAS Name: 1,4-dithiepan-6-yl-[[2-[methyl-(phenylmethyl)amino]-3-pyridin-1-iumyl]methyl]ammonium IUPAC Name: [2-[benzyl(methyl)amino]pyridin-1-ium-3-yl]methyl-(1,4-dithiepan-6-yl)azanium Traditional Name: [2-[benzyl(methyl)amino]pyridin-1-ium-3-yl]methyl-(1,4-dithiepan-6-yl)ammonium Formula: C19H27N3S2+2 MolecularWeight: 361.56778

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=CC=C1)C2=C(C=CC=[NH+]2)C[NH2+]C3CSCCSC3

Isomeric SMILES

CN(CC1=CC=CC=C1)C2=C(C=CC=[NH+]2)C[NH2+]C3CSCCSC3

InChI

InChI=1S/C19H25N3S2/c1-22(13-16-6-3-2-4-7-16)19-17(8-5-9-20-19)12-21-18-14-23-10-11-24-15-18/h2-9,18,21H,10-15H2,1H3/p+2