[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium

C17H31F8N2O4+ — CID 89116532

IUPAC[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium
SMILESCN(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F
InChIInChI=1S/C17H31F8N2O4/c1-26(6-12(28)8-30-10-16(22,23)14(18)19)4-5-27(2,3)7-13(29)9-31-11-17(24,25)15(20)21/h12-15,28-29H,4-11H2,1-3H3/q+1
InChIKeyKKNXHSHCIHTYSU-UHFFFAOYSA-N
MW479.43 g/mol
LogP1.55
Rot. Bonds17

About [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium

[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium (PubChem CID 89116532) has the molecular formula C17H31F8N2O4+ and a molecular weight of 479.43 g/mol. Its IUPAC name is [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium
PubChem CID89116532
Molecular FormulaC17H31F8N2O4+
Molecular Weight479.43 g/mol
Exact Mass479.22
IUPAC Name[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium
SMILESCN(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F
InChIInChI=1S/C17H31F8N2O4/c1-26(6-12(28)8-30-10-16(22,23)14(18)19)4-5-27(2,3)7-13(29)9-31-11-17(24,25)15(20)21/h12-15,28-29H,4-11H2,1-3H3/q+1
InChIKeyKKNXHSHCIHTYSU-UHFFFAOYSA-N
XLogP1.55
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium?
The IUPAC name of [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium (CID 89116532) is [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium?
The canonical SMILES for [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium is CN(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.
What is the InChIKey of [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium?
The InChIKey is KKNXHSHCIHTYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F8N2O4/c1-26(6-12(28)8-30-10-16(22,23)14(18)19)4-5-27(2,3)7-13(29)9-31-11-17(24,25)15(20)21/h12-15,28-29H,4-11H2,1-3H3/q+1.
What are the key properties of [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium?
[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium has a molecular weight of 479.43 g/mol, XLogP of 1.55, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-methylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 89116532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).