[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium

C18H19F21NOS+ — CID 139596842

IUPAC[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-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)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H19F21NOS/c1-40(2,3)6-8(41)7-42-5-4-9(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/h8,41H,4-7H2,1-3H3/q+1
InChIKeyQVLDZGBSRSYNFI-UHFFFAOYSA-N
MW696.38 g/mol
LogP7.46
Rot. Bonds15

About [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium

[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium (PubChem CID 139596842) has the molecular formula C18H19F21NOS+ and a molecular weight of 696.38 g/mol. Its IUPAC name is [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium
PubChem CID139596842
Molecular FormulaC18H19F21NOS+
Molecular Weight696.38 g/mol
Exact Mass696.08
IUPAC Name[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-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)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H19F21NOS/c1-40(2,3)6-8(41)7-42-5-4-9(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/h8,41H,4-7H2,1-3H3/q+1
InChIKeyQVLDZGBSRSYNFI-UHFFFAOYSA-N
XLogP7.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.38
LogP ≤ 57.46
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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium (CID 139596842) is [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-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)C(F)(F)C(F)(F)F.
What is the InChIKey of [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium?
The InChIKey is QVLDZGBSRSYNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F21NOS/c1-40(2,3)6-8(41)7-42-5-4-9(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/h8,41H,4-7H2,1-3H3/q+1.
What are the key properties of [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium?
[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium has a molecular weight of 696.38 g/mol, XLogP of 7.46, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 139596842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).