1-[3-(dimethylamino)-1-(methylamino)propyl]-3-octadecoxy-1-(phenylmethyl)pyridin-1-ium-4-one

Systemtic Name: 1-[3-(dimethylamino)-1-(methylamino)propyl]-3-octadecoxy-1-(phenylmethyl)pyridin-1-ium-4-one Openeye Name: 1-benzyl-1-[3-(dimethylamino)-1-(methylamino)propyl]-3-octadecoxy-pyridin-1-ium-4-one CAS Name: 1-[3-(dimethylamino)-1-(methylamino)propyl]-3-octadecoxy-1-(phenylmethyl)-4-pyridin-1-iumone IUPAC Name: 1-benzyl-1-[3-(dimethylamino)-1-(methylamino)propyl]-3-octadecoxypyridin-1-ium-4-one Traditional Name: 1-benzyl-1-[3-(dimethylamino)-1-(methylamino)propyl]-3-stearyloxy-pyridin-1-ium-4-one Formula: C36H62N3O2+ MolecularWeight: 568.89638

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=C[N+](C=CC1=O)(CC2=CC=CC=C2)C(CCN(C)C)NC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=C[N+](C=CC1=O)(CC2=CC=CC=C2)C(CCN(C)C)NC

InChI

InChI=1S/C36H62N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-41-35-32-39(29-27-34(35)40,31-33-24-21-20-22-25-33)36(37-2)26-28-38(3)4/h20-22,24-25,27,29,32,36-37H,5-19,23,26,28,30-31H2,1-4H3/q+1