1-[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-yl-propan-1-one

Systemtic Name: 1-[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-yl-propan-1-one Openeye Name: 1-[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-thienyl)propan-1-one CAS Name: 1-[7-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-yl-1-propanone IUPAC Name: 1-[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-thiophen-2-ylpropan-1-one Traditional Name: 1-[7-[(4-pyridin-1-ium-2-ylpiperazino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-thienyl)propan-1-one Formula: C26H31N4O2S+ MolecularWeight: 463.61494

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCCN(C3)C(=O)CCC4=CC=CS4)C5=CC=CC=[NH+]5

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCCN(C3)C(=O)CCC4=CC=CS4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C26H30N4O2S/c31-26(9-7-23-4-3-17-33-23)30-15-16-32-24-8-6-21(18-22(24)20-30)19-28-11-13-29(14-12-28)25-5-1-2-10-27-25/h1-6,8,10,17-18H,7,9,11-16,19-20H2/p+1