3-[8-chloranyl-4-[3-(dimethylazaniumyl)propyl]-5-oxidanyl-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl]propyl-dimethyl-azanium dichloride

Systemtic Name: 3-[8-chloranyl-4-[3-(dimethylazaniumyl)propyl]-5-oxidanyl-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl]propyl-dimethyl-azanium dichloride Openeye Name: 3-[8-chloro-4-[3-(dimethylammonio)propyl]-5-hydroxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl]propyl-dimethyl-ammonium dichloride CAS Name: 3-[8-chloro-4-[3-(dimethylammonio)propyl]-5-hydroxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl]propyl-dimethylammonium dichloride IUPAC Name: 3-[8-chloro-4-[3-(dimethylazaniumyl)propyl]-5-hydroxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl]propyl-dimethylazanium dichloride Traditional Name: 3-[8-chloro-4-[3-(dimethylammonio)propyl]-5-hydroxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl]propyl-dimethyl-ammonium dichloride Formula: C26H39Cl3N2O2 MolecularWeight: 517.95906

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCC1(CCOC2=C(C1(CCC[NH+](C)C)O)C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-].[Cl-]

Isomeric SMILES

C[NH+](C)CCCC1(CCOC2=C(C1(CCC[NH+](C)C)O)C=CC(=C2)Cl)C3=CC=CC=C3.[Cl-].[Cl-]

InChI

InChI=1S/C26H37ClN2O2.2ClH/c1-28(2)17-8-14-25(21-10-6-5-7-11-21)16-19-31-24-20-22(27)12-13-23(24)26(25,30)15-9-18-29(3)4;;/h5-7,10-13,20,30H,8-9,14-19H2,1-4H3;2*1H