[4-[(dioctadecylazaniumyl)methyl]phenyl]methyl-methyl-dioctadecyl-azanium dichloride

Systemtic Name: [4-[(dioctadecylazaniumyl)methyl]phenyl]methyl-methyl-dioctadecyl-azanium dichloride Openeye Name: [4-[(dioctadecylammonio)methyl]phenyl]methyl-methyl-dioctadecyl-ammonium dichloride CAS Name: [4-[(dioctadecylammonio)methyl]phenyl]methyl-methyl-dioctadecylammonium dichloride IUPAC Name: [4-[(dioctadecylazaniumyl)methyl]phenyl]methyl-methyl-dioctadecylazanium dichloride Traditional Name: [4-[(distearylammonio)methyl]benzyl]-methyl-distearyl-ammonium dichloride Formula: C81H160Cl2N2 MolecularWeight: 1233.0565

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)CC1=CC=C(C=C1)C[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)CC1=CC=C(C=C1)C[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-]

InChI

InChI=1S/C81H159N2.2ClH/c1-6-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-74-82(75-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-2)78-80-70-72-81(73-71-80)79-83(5,76-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-3)77-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-4;;/h70-73H,6-69,74-79H2,1-5H3;2*1H/q+1;;/p-1