2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

C18H24F17NO4P+ — CID 10009680

IUPAC2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H23F17NO4P/c1-36(2,3)8-10-40-41(37,38)39-9-6-4-5-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h4-10H2,1-3H3/p+1
InChIKeyXWVXUXMDNWZNND-UHFFFAOYSA-O
MW672.33 g/mol
LogP7.40
Rot. Bonds17

About 2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 10009680) has the molecular formula C18H24F17NO4P+ and a molecular weight of 672.33 g/mol. Its IUPAC name is 2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID10009680
Molecular FormulaC18H24F17NO4P+
Molecular Weight672.33 g/mol
Exact Mass672.12
IUPAC Name2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H23F17NO4P/c1-36(2,3)8-10-40-41(37,38)39-9-6-4-5-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h4-10H2,1-3H3/p+1
InChIKeyXWVXUXMDNWZNND-UHFFFAOYSA-O
XLogP7.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.33
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3-heptadecoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10510323
2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10460641
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
12,12,13,13,14,14,15,15,15-nonafluoropentadecyl dihydrogen phosphate
CID 130302087
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
tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate
CID 139789253
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methyl hydrogen phosphate
CID 177125233
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
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
2-[2-[3-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-2-hydroxypropoxy]ethoxy]ethyl-trimethylazanium;methanesulfonate
CID 14877765
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
CID 22630520

Frequently Asked Questions

What is the IUPAC name of 2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (CID 10009680) is 2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XWVXUXMDNWZNND-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23F17NO4P/c1-36(2,3)8-10-40-41(37,38)39-9-6-4-5-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h4-10H2,1-3H3/p+1.
What are the key properties of 2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 672.33 g/mol, XLogP of 7.40, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10009680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).