2-pyrimidin-2-ylsulfanyl-1-[7-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

Systemtic Name: 2-pyrimidin-2-ylsulfanyl-1-[7-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone Openeye Name: 2-pyrimidin-2-ylsulfanyl-1-[7-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone CAS Name: 2-(2-pyrimidinylthio)-1-[7-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone IUPAC Name: 2-pyrimidin-2-ylsulfanyl-1-[7-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone Traditional Name: 2-(2-pyrimidylthio)-1-[7-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone Formula: C25H27N4O2S+ MolecularWeight: 447.57248

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC2=CC=CC=C21)CC3=CC4=C(C=C3)OCCN(C4)C(=O)CSC5=NC=CC=N5

Isomeric SMILES

C1C[NH+](CC2=CC=CC=C21)CC3=CC4=C(C=C3)OCCN(C4)C(=O)CSC5=NC=CC=N5

InChI

InChI=1S/C25H26N4O2S/c30-24(18-32-25-26-9-3-10-27-25)29-12-13-31-23-7-6-19(14-22(23)17-29)15-28-11-8-20-4-1-2-5-21(20)16-28/h1-7,9-10,14H,8,11-13,15-18H2/p+1