(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium

C16H19F17NO3+ — CID 21149716

IUPAC(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium
SMILESC[N+](CCO)(CCO)CC(O)CC(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/C16H19F17NO3/c1-34(2-4-35,3-5-36)7-8(37)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,35-37H,2-7H2,1H3/q+1
InChIKeyKAJPAWWSWUSXLX-UHFFFAOYSA-N
MW596.30 g/mol
LogP4.18
Rot. Bonds14

About (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium (PubChem CID 21149716) has the molecular formula C16H19F17NO3+ and a molecular weight of 596.30 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium
PubChem CID21149716
Molecular FormulaC16H19F17NO3+
Molecular Weight596.30 g/mol
Exact Mass596.11
IUPAC Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium
SMILESC[N+](CCO)(CCO)CC(O)CC(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/C16H19F17NO3/c1-34(2-4-35,3-5-36)7-8(37)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,35-37H,2-7H2,1H3/q+1
InChIKeyKAJPAWWSWUSXLX-UHFFFAOYSA-N
XLogP4.18
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.30
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium?
The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium (CID 21149716) is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium is C[N+](CCO)(CCO)CC(O)CC(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 (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium?
The InChIKey is KAJPAWWSWUSXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F17NO3/c1-34(2-4-35,3-5-36)7-8(37)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,35-37H,2-7H2,1H3/q+1.
What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium?
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium has a molecular weight of 596.30 g/mol, XLogP of 4.18, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-bis(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 21149716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).