(4-methanoyl-3-oxidanyl-phenyl)methyl N-[4-(2-hexadecylsulfonyl-1-octyl-1,2-diazetidin-1-ium-1-yl)-2-methyl-phenyl]carbamate

Systemtic Name: (4-methanoyl-3-oxidanyl-phenyl)methyl N-[4-(2-hexadecylsulfonyl-1-octyl-1,2-diazetidin-1-ium-1-yl)-2-methyl-phenyl]carbamate Openeye Name: (4-formyl-3-hydroxy-phenyl)methyl N-[4-(2-hexadecylsulfonyl-1-octyl-diazetidin-1-ium-1-yl)-2-methyl-phenyl]carbamate CAS Name: N-[4-(2-hexadecylsulfonyl-1-octyl-1-diazetidin-1-iumyl)-2-methylphenyl]carbamic acid (4-formyl-3-hydroxyphenyl)methyl ester IUPAC Name: (4-formyl-3-hydroxyphenyl)methyl N-[4-(2-hexadecylsulfonyl-1-octyldiazetidin-1-ium-1-yl)-2-methylphenyl]carbamate Traditional Name: N-[4-(2-cetylsulfonyl-1-octyl-diazetidin-1-ium-1-yl)-2-methyl-phenyl]carbamic acid (4-formyl-3-hydroxy-benzyl) ester Formula: C42H68N3O6S+ MolecularWeight: 743.07082

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCS(=O)(=O)N1CC[N+]1(CCCCCCCC)C2=CC(=C(C=C2)NC(=O)OCC3=CC(=C(C=C3)C=O)O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)N1CC[N+]1(CCCCCCCC)C2=CC(=C(C=C2)NC(=O)OCC3=CC(=C(C=C3)C=O)O)C

InChI

InChI=1S/C42H67N3O6S/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-31-52(49,50)44-28-30-45(44,29-22-20-11-9-7-5-2)39-26-27-40(36(3)32-39)43-42(48)51-35-37-24-25-38(34-46)41(47)33-37/h24-27,32-34H,4-23,28-31,35H2,1-3H3,(H-,43,46,47,48)/p+1