tripropyl-[2-(9H-xanthen-9-ylcarbonyloxy)pentyl]azanium phosphate

Systemtic Name: tripropyl-[2-(9H-xanthen-9-ylcarbonyloxy)pentyl]azanium phosphate Openeye Name: tripropyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]ammonium phosphate CAS Name: 2-[oxo(9H-xanthen-9-yl)methoxy]pentyl-tripropylammonium phosphate IUPAC Name: tripropyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium phosphate Traditional Name: tripropyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]ammonium phosphate Formula: C84H120N3O13P MolecularWeight: 1410.837661

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(C[N+](CCC)(CCC)CCC)OC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.CCCC(C[N+](CCC)(CCC)CCC)OC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.CCCC(C[N+](CCC)(CCC)CCC)OC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.[O-]P(=O)([O-])[O-]

Isomeric SMILES

CCCC(C[N+](CCC)(CCC)CCC)OC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.CCCC(C[N+](CCC)(CCC)CCC)OC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.CCCC(C[N+](CCC)(CCC)CCC)OC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.[O-]P(=O)([O-])[O-]

InChI

InChI=1S/3C28H40NO3.H3O4P/c3*1-5-13-22(21-29(18-6-2,19-7-3)20-8-4)31-28(30)27-23-14-9-11-16-25(23)32-26-17-12-10-15-24(26)27;1-5(2,3)4/h3*9-12,14-17,22,27H,5-8,13,18-21H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3