Molecule ID: 45480563

IUPAC Name: 2-[[(2R)-3-hexadecanoyloxy-2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively. It has a role as a fluorescent probe.

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCN=c1ccc([N+](=O)[O-])c2[nH]onc1-2

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][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][N][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][NH1][O][N][=C][Ring1][N][Ring1][Branch1]

InChI: InChI=1S/C42H74N5O11P/c1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-39(48)54-34-36(35-56-59(52,53)55-33-32-47(2,3)4)57-40(49)28-25-22-19-16-14-17-20-23-26-31-43-37-29-30-38(46(50)51)42-41(37)44-58-45-42/h29-30,36H,5-28,31-35H2,1-4H3,(H-,43,45,52,53)/p+1/t36-/m1/s1

Molecular Properties:
- Polar Surface Area: 205.0 Ų
- LogP: 11.2