[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(dimethylazaniumyl)methyl]-2-oxidanyl-phenyl]methyl-dimethyl-azanium dichloride

Systemtic Name: [5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(dimethylazaniumyl)methyl]-2-oxidanyl-phenyl]methyl-dimethyl-azanium dichloride Openeye Name: [5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(dimethylammonio)methyl]-2-hydroxy-phenyl]methyl-dimethyl-ammonium dichloride CAS Name: [5-[(E)-3-(4-chlorophenyl)-1-oxoprop-2-enyl]-3-[(dimethylammonio)methyl]-2-hydroxyphenyl]methyl-dimethylammonium dichloride IUPAC Name: [5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(dimethylazaniumyl)methyl]-2-hydroxyphenyl]methyl-dimethylazanium dichloride Traditional Name: [5-[(E)-3-(4-chlorophenyl)acryloyl]-3-[(dimethylammonio)methyl]-2-hydroxy-benzyl]-dimethyl-ammonium dichloride Formula: C21H27Cl3N2O2 MolecularWeight: 445.81028

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CC1=CC(=CC(=C1O)C[NH+](C)C)C(=O)C=CC2=CC=C(C=C2)Cl.[Cl-].[Cl-]

Isomeric SMILES

C[NH+](C)CC1=CC(=CC(=C1O)C[NH+](C)C)C(=O)/C=C/C2=CC=C(C=C2)Cl.[Cl-].[Cl-]

InChI

InChI=1S/C21H25ClN2O2.2ClH/c1-23(2)13-17-11-16(12-18(21(17)26)14-24(3)4)20(25)10-7-15-5-8-19(22)9-6-15;;/h5-12,26H,13-14H2,1-4H3;2*1H/b10-7+;;