Molecule ID: 71627178

IUPAC Name: diazanium;[(2S)-3-[[(2R)-3-(12-aminododecanoyloxy)-2-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate

Description: The molecule is the ammonium salt formed from association of two ammonium cations with the dianion of 12-aminolauroyl tripalmitoyl cardiolipin. It is an ammonium salt and an organic ammonium salt. It contains a 12-aminolauroyl tripalmitoyl cardiolipin(2-).

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.N.N

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][=Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C].[N].[N]

InChI: InChI=1S/C69H135NO17P2.2H3N/c1-4-7-10-13-16-19-22-25-28-32-37-42-47-52-66(72)80-59-64(86-68(74)54-49-44-39-33-29-26-23-20-17-14-11-8-5-2)61-84-88(76,77)82-57-63(71)58-83-89(78,79)85-62-65(60-81-67(73)53-48-43-38-35-31-36-41-46-51-56-70)87-69(75)55-50-45-40-34-30-27-24-21-18-15-12-9-6-3;;/h63-65,71H,4-62,70H2,1-3H3,(H,76,77)(H,78,79);2*1H3/t63-,64+,65+;;/m0../s1

Molecular Properties:
- Polar Surface Area: 271.0 Ų
- LogP: nan