[4-(4-chlorophenyl)-3-(2-ethoxyphenyl)butyl]-methyl-azanium; 2,3-dinitrobenzoate

Systemtic Name: [4-(4-chlorophenyl)-3-(2-ethoxyphenyl)butyl]-methyl-azanium; 2,3-dinitrobenzoate Openeye Name: [4-(4-chlorophenyl)-3-(2-ethoxyphenyl)butyl]-methyl-ammonium; 2,3-dinitrobenzoate CAS Name: [4-(4-chlorophenyl)-3-(2-ethoxyphenyl)butyl]-methylammonium; 2,3-dinitrobenzoate IUPAC Name: [4-(4-chlorophenyl)-3-(2-ethoxyphenyl)butyl]-methylazanium; 2,3-dinitrobenzoate Traditional Name: [4-(4-chlorophenyl)-3-o-phenetyl-butyl]-methyl-ammonium; 2,3-dinitrobenzoate Formula: C26H28ClN3O7 MolecularWeight: 529.96942

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1C(CC[NH2+]C)CC2=CC=C(C=C2)Cl.C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]

Isomeric SMILES

CCOC1=CC=CC=C1C(CC[NH2+]C)CC2=CC=C(C=C2)Cl.C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]

InChI

InChI=1S/C19H24ClNO.C7H4N2O6/c1-3-22-19-7-5-4-6-18(19)16(12-13-21-2)14-15-8-10-17(20)11-9-15;10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h4-11,16,21H,3,12-14H2,1-2H3;1-3H,(H,10,11)