3-[[(E)-octadec-9-enoyl]amino]propyl-(4-oxidanyl-1-phenyl-butan-2-yl)azanium chloride

Systemtic Name: 3-[[(E)-octadec-9-enoyl]amino]propyl-(4-oxidanyl-1-phenyl-butan-2-yl)azanium chloride Openeye Name: (1-benzyl-3-hydroxy-propyl)-[3-[[(E)-octadec-9-enoyl]amino]propyl]ammonium chloride CAS Name: (4-hydroxy-1-phenylbutan-2-yl)-[3-[[(E)-1-oxooctadec-9-enyl]amino]propyl]ammonium chloride IUPAC Name: (4-hydroxy-1-phenylbutan-2-yl)-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium chloride Traditional Name: (1-benzyl-3-hydroxy-propyl)-[3-[[(E)-octadec-9-enoyl]amino]propyl]ammonium chloride Formula: C31H55ClN2O2 MolecularWeight: 523.2336

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)NCCC[NH2+]C(CCO)CC1=CC=CC=C1.[Cl-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)NCCC[NH2+]C(CCO)CC1=CC=CC=C1.[Cl-]

InChI

InChI=1S/C31H54N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-31(35)33-26-20-25-32-30(24-27-34)28-29-21-17-16-18-22-29;/h9-10,16-18,21-22,30,32,34H,2-8,11-15,19-20,23-28H2,1H3,(H,33,35);1H/b10-9+;