methyl sulfate; methyl-tris(14-oxidanyl-1,1,2,2-tetrapropoxy-pentacosyl)azanium

Systemtic Name: methyl sulfate; methyl-tris(14-oxidanyl-1,1,2,2-tetrapropoxy-pentacosyl)azanium Openeye Name: methyl sulfate; tris(14-hydroxy-1,1,2,2-tetrapropoxy-pentacosyl)-methyl-ammonium CAS Name: methyl sulfate; tris(14-hydroxy-1,1,2,2-tetrapropoxypentacosyl)-methylammonium IUPAC Name: methyl sulfate; tris(14-hydroxy-1,1,2,2-tetrapropoxypentacosyl)-methylazanium Traditional Name: methyl sulfate; tris(14-hydroxy-1,1,2,2-tetrapropoxy-pentacosyl)-methyl-ammonium Formula: C113H231NO19S MolecularWeight: 1940.10354

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CCCCCCCCCCCC(C([N+](C)(C(C(CCCCCCCCCCCC(CCCCCCCCCCC)O)(OCCC)OCCC)(OCCC)OCCC)C(C(CCCCCCCCCCCC(CCCCCCCCCCC)O)(OCCC)OCCC)(OCCC)OCCC)(OCCC)OCCC)(OCCC)OCCC)O.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC(CCCCCCCCCCCC(C([N+](C)(C(C(CCCCCCCCCCCC(CCCCCCCCCCC)O)(OCCC)OCCC)(OCCC)OCCC)C(C(CCCCCCCCCCCC(CCCCCCCCCCC)O)(OCCC)OCCC)(OCCC)OCCC)(OCCC)OCCC)(OCCC)OCCC)O.COS(=O)(=O)[O-]

InChI

InChI=1S/C112H228NO15.CH4O4S/c1-17-32-35-38-41-47-56-65-74-83-104(114)86-77-68-59-50-44-53-62-71-80-89-107(117-92-20-4,118-93-21-5)110(123-98-26-10,124-99-27-11)113(16,111(125-100-28-12,126-101-29-13)108(119-94-22-6,120-95-23-7)90-81-72-63-54-45-51-60-69-78-87-105(115)84-75-66-57-48-42-39-36-33-18-2)112(127-102-30-14,128-103-31-15)109(121-96-24-8,122-97-25-9)91-82-73-64-55-46-52-61-70-79-88-106(116)85-76-67-58-49-43-40-37-34-19-3;1-5-6(2,3)4/h104-106,114-116H,17-103H2,1-16H3;1H3,(H,2,3,4)/q+1;/p-1