Molecule ID: 45480636

IUPAC Name: [(E,2S,3R)-3-hydroxy-2-[6-[[4-[hydroxy(oxido)azaniumyl]-2,1,3-benzoxadiazol-7-yl]amino]hexanoylamino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is a phosphosphingolipid that is sphingosylphosphocholine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has a role as a fluorescent probe.

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCN=c1ccc([NH+]([O-])O)c2[nH]onc1-2

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][N][=C][C][=C][C][Branch1][=Branch1][NH1+1][Branch1][C][O-1][O][=C][NH1][O][N][=C][Ring1][N][Ring1][Branch1]

InChI: InChI=1S/C35H63N6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-32(42)30(28-49-51(46,47)48-27-26-41(2,3)4)37-33(43)22-19-17-20-25-36-29-23-24-31(40(44)45)35-34(29)38-50-39-35/h18,21,23-24,30,32,40,42,44H,5-17,19-20,22,25-28H2,1-4H3,(H2-,36,37,39,43,46,47)/b21-18+/t30-,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: 6.0