2-(1-methylpyridin-1-ium-4-yl)-5-(4-octadecoxyphenyl)pyrimidine; methyl sulfate

Systemtic Name: 2-(1-methylpyridin-1-ium-4-yl)-5-(4-octadecoxyphenyl)pyrimidine; methyl sulfate Openeye Name: 2-(1-methylpyridin-1-ium-4-yl)-5-(4-octadecoxyphenyl)pyrimidine; methyl sulfate CAS Name: 2-(1-methyl-4-pyridin-1-iumyl)-5-(4-octadecoxyphenyl)pyrimidine; methyl sulfate IUPAC Name: 2-(1-methylpyridin-1-ium-4-yl)-5-(4-octadecoxyphenyl)pyrimidine; methyl sulfate Traditional Name: 2-(1-methylpyridin-1-ium-4-yl)-5-(4-stearyloxyphenyl)pyrimidine; methyl sulfate Formula: C35H53N3O5S MolecularWeight: 627.87742

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C2=CN=C(N=C2)C3=CC=[N+](C=C3)C.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C2=CN=C(N=C2)C3=CC=[N+](C=C3)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C34H50N3O.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-38-33-21-19-30(20-22-33)32-28-35-34(36-29-32)31-23-25-37(2)26-24-31;1-5-6(2,3)4/h19-26,28-29H,3-18,27H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1