di(nonadecan-2-yl)-(phenylmethyl)azanium; 3-nitrobenzenesulfonate

Systemtic Name: di(nonadecan-2-yl)-(phenylmethyl)azanium; 3-nitrobenzenesulfonate Openeye Name: benzyl-bis(1-methyloctadecyl)ammonium; 3-nitrobenzenesulfonate CAS Name: di(nonadecan-2-yl)-(phenylmethyl)ammonium; 3-nitrobenzenesulfonate IUPAC Name: benzyl-di(nonadecan-2-yl)azanium; 3-nitrobenzenesulfonate Traditional Name: benzyl-bis(1-methyloctadecyl)ammonium; 3-nitrobesylate Formula: C51H90N2O5S MolecularWeight: 843.3357

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(C)[NH+](CC1=CC=CC=C1)C(C)CCCCCCCCCCCCCCCCC.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(C)[NH+](CC1=CC=CC=C1)C(C)CCCCCCCCCCCCCCCCC.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C45H85N.C6H5NO5S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-43(3)46(42-45-40-36-33-37-41-45)44(4)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h33,36-37,40-41,43-44H,5-32,34-35,38-39,42H2,1-4H3;1-4H,(H,10,11,12)