1-chloranyl-3-[3-(3-chloranyl-2-oxidanyl-propyl)-5-methyl-2-undecyl-imidazol-3-ium-1-yl]propan-2-ol sulfate

Systemtic Name: 1-chloranyl-3-[3-(3-chloranyl-2-oxidanyl-propyl)-5-methyl-2-undecyl-imidazol-3-ium-1-yl]propan-2-ol sulfate Openeye Name: 1-chloro-3-[3-(3-chloro-2-hydroxy-propyl)-5-methyl-2-undecyl-imidazol-3-ium-1-yl]propan-2-ol sulfate CAS Name: 1-chloro-3-[3-(3-chloro-2-hydroxypropyl)-5-methyl-2-undecyl-1-imidazol-3-iumyl]-2-propanol sulfate IUPAC Name: 1-chloro-3-[3-(3-chloro-2-hydroxypropyl)-5-methyl-2-undecylimidazol-3-ium-1-yl]propan-2-ol sulfate Traditional Name: 1-chloro-3-[3-(3-chloro-2-hydroxy-propyl)-5-methyl-2-undecyl-imidazol-3-ium-1-yl]propan-2-ol sulfate Formula: C42H78Cl4N4O8S MolecularWeight: 940.96772

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC1=[N+](C=C(N1CC(CCl)O)C)CC(CCl)O.CCCCCCCCCCCC1=[N+](C=C(N1CC(CCl)O)C)CC(CCl)O.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC1=[N+](C=C(N1CC(CCl)O)C)CC(CCl)O.CCCCCCCCCCCC1=[N+](C=C(N1CC(CCl)O)C)CC(CCl)O.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C21H39Cl2N2O2.H2O4S/c2*1-3-4-5-6-7-8-9-10-11-12-21-24(16-19(26)13-22)15-18(2)25(21)17-20(27)14-23;1-5(2,3)4/h2*15,19-20,26-27H,3-14,16-17H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2