[2-(azepan-3-yl)-3-chloranyl-phenyl]sulfonyl-[(3,4-dimethoxyphenyl)methyl]-oxidanylidene-azanium

Systemtic Name: [2-(azepan-3-yl)-3-chloranyl-phenyl]sulfonyl-[(3,4-dimethoxyphenyl)methyl]-oxidanylidene-azanium Openeye Name: [2-(azepan-3-yl)-3-chloro-phenyl]sulfonyl-[(3,4-dimethoxyphenyl)methyl]-oxo-ammonium CAS Name: [2-(3-azepanyl)-3-chlorophenyl]sulfonyl-[(3,4-dimethoxyphenyl)methyl]-oxoammonium IUPAC Name: [2-(azepan-3-yl)-3-chlorophenyl]sulfonyl-[(3,4-dimethoxyphenyl)methyl]-oxoazanium Traditional Name: [2-(azepan-3-yl)-3-chloro-phenyl]sulfonyl-keto-veratryl-ammonium Formula: C21H26ClN2O5S+ MolecularWeight: 453.95954

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[N+](=O)S(=O)(=O)C2=C(C(=CC=C2)Cl)C3CCCCNC3)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C[N+](=O)S(=O)(=O)C2=C(C(=CC=C2)Cl)C3CCCCNC3)OC

InChI

InChI=1S/C21H26ClN2O5S/c1-28-18-10-9-15(12-19(18)29-2)14-24(25)30(26,27)20-8-5-7-17(22)21(20)16-6-3-4-11-23-13-16/h5,7-10,12,16,23H,3-4,6,11,13-14H2,1-2H3/q+1