[4-[[dimethyl-[2-(phenylcarbonyloxy)ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-(phenylcarbonyloxy)ethyl]azanium; 3-nitrobenzenesulfonate

Systemtic Name: [4-[[dimethyl-[2-(phenylcarbonyloxy)ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-(phenylcarbonyloxy)ethyl]azanium; 3-nitrobenzenesulfonate Openeye Name: 2-benzoyloxyethyl-[[4-[[2-benzoyloxyethyl(dimethyl)ammonio]methyl]phenyl]methyl]-dimethyl-ammonium; 3-nitrobenzenesulfonate CAS Name: 2-benzoyloxyethyl-[[4-[[2-benzoyloxyethyl(dimethyl)ammonio]methyl]phenyl]methyl]-dimethylammonium; 3-nitrobenzenesulfonate IUPAC Name: 2-benzoyloxyethyl-[[4-[[2-benzoyloxyethyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium; 3-nitrobenzenesulfonate Traditional Name: 2-benzoyloxyethyl-[4-[[2-benzoyloxyethyl(dimethyl)ammonio]methyl]benzyl]-dimethyl-ammonium; 3-nitrobesylate Formula: C42H46N4O14S2 MolecularWeight: 894.96304

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CCOC(=O)C1=CC=CC=C1)CC2=CC=C(C=C2)C[N+](C)(C)CCOC(=O)C3=CC=CC=C3.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-].C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[N+](C)(CCOC(=O)C1=CC=CC=C1)CC2=CC=C(C=C2)C[N+](C)(C)CCOC(=O)C3=CC=CC=C3.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-].C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C30H38N2O4.2C6H5NO5S/c1-31(2,19-21-35-29(33)27-11-7-5-8-12-27)23-25-15-17-26(18-16-25)24-32(3,4)20-22-36-30(34)28-13-9-6-10-14-28;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12/h5-18H,19-24H2,1-4H3;2*1-4H,(H,10,11,12)/q+2;;/p-2