methyl 3-oxidanyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate dihydrochloride

Systemtic Name: methyl 3-oxidanyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate dihydrochloride Openeye Name: methyl 3-hydroxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate dihydrochloride CAS Name: 3-hydroxy-4-[3-(4-phenyl-1-piperazinyl)propyl]-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid methyl ester dihydrochloride IUPAC Name: methyl 3-hydroxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate dihydrochloride Traditional Name: 3-hydroxy-4-[3-(4-phenylpiperazino)propyl]-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid methyl ester dihydrochloride Formula: C24H32Cl2N2O4S MolecularWeight: 515.49288

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1(C(COC2=CC=CC=C2S1)O)CCCN3CCN(CC3)C4=CC=CC=C4.Cl.Cl

Isomeric SMILES

COC(=O)C1(C(COC2=CC=CC=C2S1)O)CCCN3CCN(CC3)C4=CC=CC=C4.Cl.Cl

InChI

InChI=1S/C24H30N2O4S.2ClH/c1-29-23(28)24(22(27)18-30-20-10-5-6-11-21(20)31-24)12-7-13-25-14-16-26(17-15-25)19-8-3-2-4-9-19;;/h2-6,8-11,22,27H,7,12-18H2,1H3;2*1H