[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium

C14H19F13NOS+ — CID 11027846

IUPAC[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F13NOS/c1-28(2,3)6-8(29)7-30-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8,29H,4-7H2,1-3H3/q+1
InChIKeyCNMMRRVECJZEIU-UHFFFAOYSA-N
MW496.35 g/mol
LogP4.92
Rot. Bonds11

About [2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium

[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium (PubChem CID 11027846) has the molecular formula C14H19F13NOS+ and a molecular weight of 496.35 g/mol. Its IUPAC name is [2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium
PubChem CID11027846
Molecular FormulaC14H19F13NOS+
Molecular Weight496.35 g/mol
Exact Mass496.10
IUPAC Name[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F13NOS/c1-28(2,3)6-8(29)7-30-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8,29H,4-7H2,1-3H3/q+1
InChIKeyCNMMRRVECJZEIU-UHFFFAOYSA-N
XLogP4.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium?
The IUPAC name of [2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium (CID 11027846) is [2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium.
What is the SMILES notation for [2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium?
The canonical SMILES for [2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium is C[N+](C)(C)CC(O)CSCCC(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-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium?
The InChIKey is CNMMRRVECJZEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F13NOS/c1-28(2,3)6-8(29)7-30-5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8,29H,4-7H2,1-3H3/q+1.
What are the key properties of [2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium?
[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium has a molecular weight of 496.35 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium is sourced from PubChem (CID 11027846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).