2-(5-hexadecyl-1-methyl-6-oxidanyl-4-oxidanylidene-3-phenyl-pyrimidin-1-ium-2-yl)sulfanylethyl 2-methylprop-2-enoate

Systemtic Name: 2-(5-hexadecyl-1-methyl-6-oxidanyl-4-oxidanylidene-3-phenyl-pyrimidin-1-ium-2-yl)sulfanylethyl 2-methylprop-2-enoate Openeye Name: 2-(5-hexadecyl-6-hydroxy-1-methyl-4-oxo-3-phenyl-pyrimidin-1-ium-2-yl)sulfanylethyl 2-methylprop-2-enoate CAS Name: 2-methyl-2-propenoic acid 2-[(5-hexadecyl-6-hydroxy-1-methyl-4-oxo-3-phenyl-2-pyrimidin-1-iumyl)thio]ethyl ester IUPAC Name: 2-(5-hexadecyl-6-hydroxy-1-methyl-4-oxo-3-phenylpyrimidin-1-ium-2-yl)sulfanylethyl 2-methylprop-2-enoate Traditional Name: 2-methylacrylic acid 2-[(5-cetyl-6-hydroxy-4-keto-1-methyl-3-phenyl-pyrimidin-1-ium-2-yl)thio]ethyl ester Formula: C33H51N2O4S+ MolecularWeight: 571.83404

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC1=C([N+](=C(N(C1=O)C2=CC=CC=C2)SCCOC(=O)C(=C)C)C)O

Isomeric SMILES

CCCCCCCCCCCCCCCCC1=C([N+](=C(N(C1=O)C2=CC=CC=C2)SCCOC(=O)C(=C)C)C)O

InChI

InChI=1S/C33H50N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29-30(36)34(4)33(40-26-25-39-32(38)27(2)3)35(31(29)37)28-22-19-18-20-23-28/h18-20,22-23H,2,5-17,21,24-26H2,1,3-4H3/p+1