(2-methoxy-3-octadecoxy-propyl) 3-(isoquinolin-2-ium-3-ylmethyl)benzoate

Systemtic Name: (2-methoxy-3-octadecoxy-propyl) 3-(isoquinolin-2-ium-3-ylmethyl)benzoate Openeye Name: (2-methoxy-3-octadecoxy-propyl) 3-(isoquinolin-2-ium-3-ylmethyl)benzoate CAS Name: 3-(3-isoquinolin-2-iumylmethyl)benzoic acid (2-methoxy-3-octadecoxypropyl) ester IUPAC Name: (2-methoxy-3-octadecoxypropyl) 3-(isoquinolin-2-ium-3-ylmethyl)benzoate Traditional Name: 3-(isoquinolin-2-ium-3-ylmethyl)benzoic acid (2-methoxy-3-stearyloxy-propyl) ester Formula: C39H58NO4+ MolecularWeight: 604.88212

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOCC(COC(=O)C1=CC(=CC=C1)CC2=CC3=CC=CC=C3C=[NH+]2)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOCC(COC(=O)C1=CC(=CC=C1)CC2=CC3=CC=CC=C3C=[NH+]2)OC

InChI

InChI=1S/C39H57NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-43-31-38(42-2)32-44-39(41)35-25-21-22-33(27-35)28-37-29-34-23-18-19-24-36(34)30-40-37/h18-19,21-25,27,29-30,38H,3-17,20,26,28,31-32H2,1-2H3/p+1