Molecule ID: 49852359

IUPAC Name: 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium;2,2,2-trifluoroacetate

Description: The molecule is a quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion. It is a quaternary ammonium salt and a substituted spermine. It contains a trifluoroacetate.

SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCN=C([O-])C(CCCNCCCN)NCCCN)OCCCCCCCC/C=C\CCCCCCCC.O=C(O)C(F)(F)F

SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][C][Branch2][Ring1][S][C][N+1][Branch1][C][C][Branch1][C][C][C][C][N][=C][Branch1][C][O-1][C][Branch1][=Branch2][C][C][C][N][C][C][C][N][N][C][C][C][N][O][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]

InChI: InChI=1S/C54H110N6O3.C2HF3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-62-51-52(63-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)50-60(3,4)47-46-59-54(61)53(58-45-39-42-56)40-37-43-57-44-38-41-55;3-2(4,5)1(6)7/h19-22,52-53,57-58H,5-18,23-51,55-56H2,1-4H3;(H,6,7)/b21-19-,22-20-;

Molecular Properties:
- Polar Surface Area: 164.0 Ų
- LogP: nan