1-[(4-hexadecoxy-2-methyl-phenyl)methylamino]-1-(1-methylpyridin-1-ium-3-yl)propan-2-one iodide

Systemtic Name: 1-[(4-hexadecoxy-2-methyl-phenyl)methylamino]-1-(1-methylpyridin-1-ium-3-yl)propan-2-one iodide Openeye Name: 1-[(4-hexadecoxy-2-methyl-phenyl)methylamino]-1-(1-methylpyridin-1-ium-3-yl)propan-2-one iodide CAS Name: 1-[(4-hexadecoxy-2-methylphenyl)methylamino]-1-(1-methyl-3-pyridin-1-iumyl)-2-propanone iodide IUPAC Name: 1-[(4-hexadecoxy-2-methylphenyl)methylamino]-1-(1-methylpyridin-1-ium-3-yl)propan-2-one iodide Traditional Name: 1-[(4-cetyloxy-2-methyl-benzyl)amino]-1-(1-methylpyridin-1-ium-3-yl)acetone iodide Formula: C33H53IN2O2 MolecularWeight: 636.69059

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=CC(=C(C=C1)CNC(C2=C[N+](=CC=C2)C)C(=O)C)C.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=CC(=C(C=C1)CNC(C2=C[N+](=CC=C2)C)C(=O)C)C.[I-]

InChI

InChI=1S/C33H53N2O2.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-37-32-22-21-30(28(2)25-32)26-34-33(29(3)36)31-20-19-23-35(4)27-31;/h19-23,25,27,33-34H,5-18,24,26H2,1-4H3;1H/q+1;/p-1