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

Systemtic Name: 1-[(3-tert-butyl-4-hexadecoxy-phenyl)methylamino]-1-(1-methylpyridin-1-ium-3-yl)propan-2-one Openeye Name: 1-[(3-tert-butyl-4-hexadecoxy-phenyl)methylamino]-1-(1-methylpyridin-1-ium-3-yl)propan-2-one CAS Name: 1-[(3-tert-butyl-4-hexadecoxyphenyl)methylamino]-1-(1-methyl-3-pyridin-1-iumyl)-2-propanone IUPAC Name: 1-[(3-tert-butyl-4-hexadecoxyphenyl)methylamino]-1-(1-methylpyridin-1-ium-3-yl)propan-2-one Traditional Name: 1-[(3-tert-butyl-4-cetyloxy-benzyl)amino]-1-(1-methylpyridin-1-ium-3-yl)acetone Formula: C36H59N2O2+ MolecularWeight: 551.86586

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C36H59N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-40-34-24-23-31(27-33(34)36(3,4)5)28-37-35(30(2)39)32-22-21-25-38(6)29-32/h21-25,27,29,35,37H,7-20,26,28H2,1-6H3/q+1