2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium

C16H22F13NO4P+ — CID 10460641

IUPAC2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)O/C=C/CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H21F13NO4P/c1-30(2,3)8-10-34-35(31,32)33-9-6-4-5-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h6,9H,4-5,7-8,10H2,1-3H3/p+1/b9-6+
InChIKeyYTMNDCFJRIYLAY-RMKNXTFCSA-O
MW570.30 g/mol
LogP6.25
Rot. Bonds14

About 2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 10460641) has the molecular formula C16H22F13NO4P+ and a molecular weight of 570.30 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID10460641
Molecular FormulaC16H22F13NO4P+
Molecular Weight570.30 g/mol
Exact Mass570.11
IUPAC Name2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)O/C=C/CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H21F13NO4P/c1-30(2,3)8-10-34-35(31,32)33-9-6-4-5-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h6,9H,4-5,7-8,10H2,1-3H3/p+1/b9-6+
InChIKeyYTMNDCFJRIYLAY-RMKNXTFCSA-O
XLogP6.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.30
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 10009680
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
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-[1,3-bis[(E)-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-4-enoxy]propan-2-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102068318
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(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 175214536
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
2-[1,4-dioxo-1,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)butan-2-yl]sulfanylethyl-trimethylazanium
CID 20768663
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
12,12,13,13,14,14,15,15,15-nonafluoropentadecyl dihydrogen phosphate
CID 130302087

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 10460641) is 2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)O/C=C/CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YTMNDCFJRIYLAY-RMKNXTFCSA-O. The full InChI is InChI=1S/C16H21F13NO4P/c1-30(2,3)8-10-34-35(31,32)33-9-6-4-5-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h6,9H,4-5,7-8,10H2,1-3H3/p+1/b9-6+.
What are the key properties of 2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 570.30 g/mol, XLogP of 6.25, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundec-1-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10460641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).