(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium

C18H19F21NO3+ — CID 21149714

IUPAC(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-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)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H19F21NO3/c1-40(2-4-41,3-5-42)7-8(43)6-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8,41-43H,2-7H2,1H3/q+1
InChIKeyAKQAVWIRXVCNOB-UHFFFAOYSA-N
MW696.31 g/mol
LogP5.45
Rot. Bonds16

About (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium (PubChem CID 21149714) has the molecular formula C18H19F21NO3+ and a molecular weight of 696.31 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium
PubChem CID21149714
Molecular FormulaC18H19F21NO3+
Molecular Weight696.31 g/mol
Exact Mass696.10
IUPAC Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-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)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H19F21NO3/c1-40(2-4-41,3-5-42)7-8(43)6-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8,41-43H,2-7H2,1H3/q+1
InChIKeyAKQAVWIRXVCNOB-UHFFFAOYSA-N
XLogP5.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.31
LogP ≤ 55.45
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'}

Analyze (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium?
The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium (CID 21149714) is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-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)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium?
The InChIKey is AKQAVWIRXVCNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F21NO3/c1-40(2-4-41,3-5-42)7-8(43)6-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8,41-43H,2-7H2,1H3/q+1.
What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium?
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium has a molecular weight of 696.31 g/mol, XLogP of 5.45, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)-bis(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 21149714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).