[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium

C16H19F17NOS+ — CID 138394410

IUPAC[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-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)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F17NOS/c1-34(2,3)6-8(35)7-36-5-4-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,35H,4-7H2,1-3H3/q+1
InChIKeyVRHKIYMPKNNKRY-UHFFFAOYSA-N
MW596.37 g/mol
LogP6.19
Rot. Bonds13

About [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium

[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium (PubChem CID 138394410) has the molecular formula C16H19F17NOS+ and a molecular weight of 596.37 g/mol. Its IUPAC name is [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium
PubChem CID138394410
Molecular FormulaC16H19F17NOS+
Molecular Weight596.37 g/mol
Exact Mass596.09
IUPAC Name[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-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)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F17NOS/c1-34(2,3)6-8(35)7-36-5-4-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,35H,4-7H2,1-3H3/q+1
InChIKeyVRHKIYMPKNNKRY-UHFFFAOYSA-N
XLogP6.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.37
LogP ≤ 56.19
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 [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium (CID 138394410) is [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-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)C(F)(F)C(F)(F)F.
What is the InChIKey of [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium?
The InChIKey is VRHKIYMPKNNKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F17NOS/c1-34(2,3)6-8(35)7-36-5-4-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,35H,4-7H2,1-3H3/q+1.
What are the key properties of [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium?
[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium has a molecular weight of 596.37 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 138394410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).