[2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium

C12H19F9NOS+ — CID 101479853

IUPAC[2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F9NOS/c1-22(2,3)6-8(23)7-24-5-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h8,23H,4-7H2,1-3H3/q+1
InChIKeyMXPRINKCJCMRKD-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.64
Rot. Bonds9

About [2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium

[2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium (PubChem CID 101479853) has the molecular formula C12H19F9NOS+ and a molecular weight of 396.34 g/mol. Its IUPAC name is [2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium
PubChem CID101479853
Molecular FormulaC12H19F9NOS+
Molecular Weight396.34 g/mol
Exact Mass396.10
IUPAC Name[2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F9NOS/c1-22(2,3)6-8(23)7-24-5-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h8,23H,4-7H2,1-3H3/q+1
InChIKeyMXPRINKCJCMRKD-UHFFFAOYSA-N
XLogP3.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.64
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-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium?
The IUPAC name of [2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium (CID 101479853) is [2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium.
What is the SMILES notation for [2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium?
The canonical SMILES for [2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium is C[N+](C)(C)CC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium?
The InChIKey is MXPRINKCJCMRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F9NOS/c1-22(2,3)6-8(23)7-24-5-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h8,23H,4-7H2,1-3H3/q+1.
What are the key properties of [2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium?
[2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium has a molecular weight of 396.34 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl]-trimethylazanium is sourced from PubChem (CID 101479853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).