tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate

C28H52F17N3O16P2 — CID 164885283

IUPACtris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO
InChIInChI=1S/C10H7F17O7P2.3C6H15NO3/c11-3(12,1-2-33-36(31,32)34-35(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;3*8-4-1-7(2-5-9)3-6-10/h1-2H2,(H,31,32)(H2,28,29,30);3*8-10H,1-6H2
InChIKeyQEJQVZHENVLISE-UHFFFAOYSA-N
MW1071.64 g/mol
LogP0.41
Rot. Bonds30

About tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate

tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate (PubChem CID 164885283) has the molecular formula C28H52F17N3O16P2 and a molecular weight of 1071.64 g/mol. Its IUPAC name is tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate.

Molecular Properties

Compound Nametris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate
PubChem CID164885283
Molecular FormulaC28H52F17N3O16P2
Molecular Weight1071.64 g/mol
Exact Mass1071.26
IUPAC Nametris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO
InChIInChI=1S/C10H7F17O7P2.3C6H15NO3/c11-3(12,1-2-33-36(31,32)34-35(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;3*8-4-1-7(2-5-9)3-6-10/h1-2H2,(H,31,32)(H2,28,29,30);3*8-10H,1-6H2
InChIKeyQEJQVZHENVLISE-UHFFFAOYSA-N
XLogP0.41
TPSA305.08 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.64
LogP ≤ 50.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl) hydrogen phosphate
CID 170846542
azane;3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl dihydrogen phosphate
CID 170848590
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methyl hydrogen phosphate
CID 177125233
dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate
CID 101337544
bis(N-ethylethanamine);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dihydrogen phosphate
CID 118123548
disodium;2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecoxy)ethoxy]ethyl dihydrogen phosphate
CID 165364131
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
CID 138394217
phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate
CID 87650320
12,12,13,13,14,14,15,15,15-nonafluoropentadecyl dihydrogen phosphate
CID 130302087
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
CID 165364264
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid
CID 11815626
bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium
CID 138394908

Frequently Asked Questions

What is the IUPAC name of tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate?
The IUPAC name of tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate (CID 164885283) is tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate.
What is the SMILES notation for tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate?
The canonical SMILES for tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO.
What is the InChIKey of tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate?
The InChIKey is QEJQVZHENVLISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F17O7P2.3C6H15NO3/c11-3(12,1-2-33-36(31,32)34-35(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;3*8-4-1-7(2-5-9)3-6-10/h1-2H2,(H,31,32)(H2,28,29,30);3*8-10H,1-6H2.
What are the key properties of tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate?
tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate has a molecular weight of 1071.64 g/mol, XLogP of 0.41, 30 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[bis(2-hydroxyethyl)amino]ethanol);3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl phosphono hydrogen phosphate is sourced from PubChem (CID 164885283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).