1-(phenylmethyl)-4-(4-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepan-1-ium

Systemtic Name: 1-(phenylmethyl)-4-(4-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepan-1-ium Openeye Name: 1-benzyl-4-[4-(2-thienyl)pyrimidin-2-yl]-1,4-diazepan-1-ium CAS Name: 1-(phenylmethyl)-4-(4-thiophen-2-yl-2-pyrimidinyl)-1,4-diazepan-1-ium IUPAC Name: 1-benzyl-4-(4-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepan-1-ium Traditional Name: 1-benzyl-4-[4-(2-thienyl)pyrimidin-2-yl]-1,4-diazepan-1-ium Formula: C20H23N4S+ MolecularWeight: 351.48842

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=CC(=N2)C3=CC=CS3)CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=CC(=N2)C3=CC=CS3)CC4=CC=CC=C4

InChI

InChI=1S/C20H22N4S/c1-2-6-17(7-3-1)16-23-11-5-12-24(14-13-23)20-21-10-9-18(22-20)19-8-4-15-25-19/h1-4,6-10,15H,5,11-14,16H2/p+1