4-pyridin-3-yl-1-[[4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl]methyl]piperidin-1-ium-4-ol

Systemtic Name: 4-pyridin-3-yl-1-[[4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl]methyl]piperidin-1-ium-4-ol Openeye Name: 4-(3-pyridyl)-1-[[4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl]methyl]piperidin-1-ium-4-ol CAS Name: 4-(3-pyridinyl)-1-[[4-(3-thiophenylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl]methyl]-4-piperidin-1-iumol IUPAC Name: 4-pyridin-3-yl-1-[[4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl]methyl]piperidin-1-ium-4-ol Traditional Name: 4-(3-pyridyl)-1-[[4-(3-thenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl]methyl]piperidin-1-ium-4-ol Formula: C25H31N3O2S+2 MolecularWeight: 437.59754

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1(C2=CN=CC=C2)O)CC3=CC4=C(C=C3)OCC[NH+](C4)CC5=CSC=C5

Isomeric SMILES

C1C[NH+](CCC1(C2=CN=CC=C2)O)CC3=CC4=C(C=C3)OCC[NH+](C4)CC5=CSC=C5

InChI

InChI=1S/C25H29N3O2S/c29-25(23-2-1-8-26-15-23)6-9-27(10-7-25)16-20-3-4-24-22(14-20)18-28(11-12-30-24)17-21-5-13-31-19-21/h1-5,8,13-15,19,29H,6-7,9-12,16-18H2/p+2