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

Systemtic Name: 1-[4-(dimethylamino)-1-(methylamino)butyl]-3-octadecoxy-1-(phenylmethyl)pyridin-1-ium-4-one Openeye Name: 1-benzyl-1-[4-(dimethylamino)-1-(methylamino)butyl]-3-octadecoxy-pyridin-1-ium-4-one CAS Name: 1-[4-(dimethylamino)-1-(methylamino)butyl]-3-octadecoxy-1-(phenylmethyl)-4-pyridin-1-iumone IUPAC Name: 1-benzyl-1-[4-(dimethylamino)-1-(methylamino)butyl]-3-octadecoxypyridin-1-ium-4-one Traditional Name: 1-benzyl-1-[4-(dimethylamino)-1-(methylamino)butyl]-3-stearyloxy-pyridin-1-ium-4-one Formula: C37H64N3O2+ MolecularWeight: 582.92296

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C37H64N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-42-36-33-40(30-28-35(36)41,32-34-25-21-20-22-26-34)37(38-2)27-24-29-39(3)4/h20-22,25-26,28,30,33,37-38H,5-19,23-24,27,29,31-32H2,1-4H3/q+1