3-methyl-2-[(E)-1-oxidanylhexadec-3-en-2-yl]sulfanyl-imidazole-4-carboxylic acid

Systemtic Name: 3-methyl-2-[(E)-1-oxidanylhexadec-3-en-2-yl]sulfanyl-imidazole-4-carboxylic acid Openeye Name: 2-[(E)-1-(hydroxymethyl)pentadec-2-enyl]sulfanyl-3-methyl-imidazole-4-carboxylic acid CAS Name: 2-[[(E)-1-hydroxyhexadec-3-en-2-yl]thio]-3-methyl-4-imidazolecarboxylic acid IUPAC Name: 2-[(E)-1-hydroxyhexadec-3-en-2-yl]sulfanyl-3-methylimidazole-4-carboxylic acid Traditional Name: 3-methyl-2-[[(E)-1-methylolpentadec-2-enyl]thio]imidazole-4-carboxylic acid Formula: C21H36N2O3S MolecularWeight: 396.58714

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC=CC(CO)SC1=NC=C(N1C)C(=O)O

Isomeric SMILES

CCCCCCCCCCCC/C=C/C(CO)SC1=NC=C(N1C)C(=O)O

InChI

InChI=1S/C21H36N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(17-24)27-21-22-16-19(20(25)26)23(21)2/h14-16,18,24H,3-13,17H2,1-2H3,(H,25,26)/b15-14+