dipentyl-(2-phenoxyethyl)-(phenylmethyl)azanium; 3-nitrobenzenesulfonate

Systemtic Name: dipentyl-(2-phenoxyethyl)-(phenylmethyl)azanium; 3-nitrobenzenesulfonate Openeye Name: benzyl-dipentyl-(2-phenoxyethyl)ammonium; 3-nitrobenzenesulfonate CAS Name: dipentyl-(2-phenoxyethyl)-(phenylmethyl)ammonium; 3-nitrobenzenesulfonate IUPAC Name: benzyl-dipentyl-(2-phenoxyethyl)azanium; 3-nitrobenzenesulfonate Traditional Name: diamyl-benzyl-(2-phenoxyethyl)ammonium; 3-nitrobesylate Formula: C31H42N2O6S MolecularWeight: 570.73998

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC[N+](CCCCC)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCC[N+](CCCCC)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C25H38NO.C6H5NO5S/c1-3-5-13-19-26(20-14-6-4-2,23-24-15-9-7-10-16-24)21-22-27-25-17-11-8-12-18-25;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h7-12,15-18H,3-6,13-14,19-23H2,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1