[(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium

C27H41F13NO4+ — CID 3006793

IUPAC[(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium
SMILESCCCCCCCCCCCC(=O)O[C@H](CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)C
InChIInChI=1S/C27H41F13NO4/c1-5-6-7-8-9-10-11-12-13-14-20(42)45-19(18-41(2,3)4)17-21(43)44-16-15-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h19H,5-18H2,1-4H3/q+1/t19-/m1/s1
InChIKeyLJZBJFNOTQGEAC-LJQANCHMSA-N
MW690.60 g/mol
LogP8.59
Rot. Bonds22

About [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium

[(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium (PubChem CID 3006793) has the molecular formula C27H41F13NO4+ and a molecular weight of 690.60 g/mol. Its IUPAC name is [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium
PubChem CID3006793
Molecular FormulaC27H41F13NO4+
Molecular Weight690.60 g/mol
Exact Mass690.28
IUPAC Name[(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium
SMILESCCCCCCCCCCCC(=O)O[C@H](CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)C
InChIInChI=1S/C27H41F13NO4/c1-5-6-7-8-9-10-11-12-13-14-20(42)45-19(18-41(2,3)4)17-21(43)44-16-15-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h19H,5-18H2,1-4H3/q+1/t19-/m1/s1
InChIKeyLJZBJFNOTQGEAC-LJQANCHMSA-N
XLogP8.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.60
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
CID 3006775
(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
CID 6426930
[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
CID 10528641
trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide
CID 10771666
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 101068200
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium?
The IUPAC name of [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium (CID 3006793) is [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium.
What is the SMILES notation for [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium?
The canonical SMILES for [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium is CCCCCCCCCCCC(=O)O[C@H](CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)C.
What is the InChIKey of [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium?
The InChIKey is LJZBJFNOTQGEAC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H41F13NO4/c1-5-6-7-8-9-10-11-12-13-14-20(42)45-19(18-41(2,3)4)17-21(43)44-16-15-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h19H,5-18H2,1-4H3/q+1/t19-/m1/s1.
What are the key properties of [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium?
[(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium has a molecular weight of 690.60 g/mol, XLogP of 8.59, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium is sourced from PubChem (CID 3006793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).