methyl-tris(2-methyl-3-oxidanyl-propyl)azanium; octadecanoate

Systemtic Name: methyl-tris(2-methyl-3-oxidanyl-propyl)azanium; octadecanoate Openeye Name: octadecanoate; tris(3-hydroxy-2-methyl-propyl)-methyl-ammonium CAS Name: octadecanoate; tris(3-hydroxy-2-methylpropyl)-methylammonium IUPAC Name: octadecanoate; tris(3-hydroxy-2-methylpropyl)-methylazanium Traditional Name: stearate; tris(3-hydroxy-2-methyl-propyl)-methyl-ammonium Formula: C49H100NO7- MolecularWeight: 815.3208

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CC(C[N+](C)(CC(C)CO)CC(C)CO)CO

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CC(C[N+](C)(CC(C)CO)CC(C)CO)CO

InChI

InChI=1S/2C18H36O2.C13H30NO3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-11(8-15)5-14(4,6-12(2)9-16)7-13(3)10-17/h2*2-17H2,1H3,(H,19,20);11-13,15-17H,5-10H2,1-4H3/q;;+1/p-2