1-(2-ethylhexyl)-5-methyl-1,3-diazinane; 1-hexadecylpyridin-1-ium; chloride

Systemtic Name: 1-(2-ethylhexyl)-5-methyl-1,3-diazinane; 1-hexadecylpyridin-1-ium; chloride Openeye Name: 1-(2-ethylhexyl)-5-methyl-hexahydropyrimidine; 1-hexadecylpyridin-1-ium; chloride CAS Name: 1-(2-ethylhexyl)-5-methyl-1,3-diazinane; 1-hexadecylpyridin-1-ium; chloride IUPAC Name: 1-(2-ethylhexyl)-5-methyl-1,3-diazinane; 1-hexadecylpyridin-1-ium; chloride Traditional Name: 1-cetylpyridin-1-ium; 1-(2-ethylhexyl)-5-methyl-hexahydropyrimidine; chloride Formula: C34H66ClN3 MolecularWeight: 552.36094

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.CCCCC(CC)CN1CC(CNC1)C.[Cl-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.CCCCC(CC)CN1CC(CNC1)C.[Cl-]

InChI

InChI=1S/C21H38N.C13H28N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-4-6-7-13(5-2)10-15-9-12(3)8-14-11-15;/h15,17-18,20-21H,2-14,16,19H2,1H3;12-14H,4-11H2,1-3H3;1H/q+1;;/p-1