1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-[4-(phenylmethyl)piperidin-1-ium-1-yl]propan-1-one

Systemtic Name: 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-[4-(phenylmethyl)piperidin-1-ium-1-yl]propan-1-one Openeye Name: 3-(4-benzylpiperidin-1-ium-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one CAS Name: 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-[4-(phenylmethyl)-1-piperidin-1-iumyl]-1-propanone IUPAC Name: 3-(4-benzylpiperidin-1-ium-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one Traditional Name: 3-(4-benzylpiperidin-1-ium-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one Formula: C25H33N2O2S+ MolecularWeight: 425.60672

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)SCCN(C2)C(=O)CC[NH+]3CCC(CC3)CC4=CC=CC=C4

Isomeric SMILES

COC1=CC2=C(C=C1)SCCN(C2)C(=O)CC[NH+]3CCC(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3/p+1