1-(4-methylpentanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate

Systemtic Name: 1-(4-methylpentanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate Openeye Name: 1-(4-methylpentanoyloxy)ethyl-bis(o-tolylmethyl)ammonium; 3-nitrobenzenesulfonate CAS Name: 1-(4-methyl-1-oxopentoxy)ethyl-bis[(2-methylphenyl)methyl]ammonium; 3-nitrobenzenesulfonate IUPAC Name: 1-(4-methylpentanoyloxy)ethyl-bis[(2-methylphenyl)methyl]azanium; 3-nitrobenzenesulfonate Traditional Name: bis(2-methylbenzyl)-[1-(4-methylpentanoyloxy)ethyl]ammonium; 3-nitrobesylate Formula: C30H38N2O7S MolecularWeight: 570.69692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+](CC2=CC=CC=C2C)C(C)OC(=O)CCC(C)C.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1C[NH+](CC2=CC=CC=C2C)C(C)OC(=O)CCC(C)C.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C24H33NO2.C6H5NO5S/c1-18(2)14-15-24(26)27-21(5)25(16-22-12-8-6-10-19(22)3)17-23-13-9-7-11-20(23)4;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h6-13,18,21H,14-17H2,1-5H3;1-4H,(H,10,11,12)