trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium

C14H16F15N2O+ — CID 57348979

IUPACtrimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium
SMILESC[N+](C)(C)CCCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)F
InChIInChI=1S/C14H16F15N2O/c1-31(2,3)6-4-5-30-14(28,29)13(26,27)12(24,25)11(22,23)10(20,21)9(18,19)8(16,17)7(15)32/h30H,4-6H2,1-3H3/q+1
InChIKeySIXGWDZLDUUIHP-UHFFFAOYSA-N
MW513.27 g/mol
LogP4.57
Rot. Bonds12

About trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium

trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium (PubChem CID 57348979) has the molecular formula C14H16F15N2O+ and a molecular weight of 513.27 g/mol. Its IUPAC name is trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium
PubChem CID57348979
Molecular FormulaC14H16F15N2O+
Molecular Weight513.27 g/mol
Exact Mass513.10
IUPAC Nametrimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium
SMILESC[N+](C)(C)CCCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)F
InChIInChI=1S/C14H16F15N2O/c1-31(2,3)6-4-5-30-14(28,29)13(26,27)12(24,25)11(22,23)10(20,21)9(18,19)8(16,17)7(15)32/h30H,4-6H2,1-3H3/q+1
InChIKeySIXGWDZLDUUIHP-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.27
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium?
The IUPAC name of trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium (CID 57348979) is trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium is C[N+](C)(C)CCCNC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)F.
What is the InChIKey of trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium?
The InChIKey is SIXGWDZLDUUIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F15N2O/c1-31(2,3)6-4-5-30-14(28,29)13(26,27)12(24,25)11(22,23)10(20,21)9(18,19)8(16,17)7(15)32/h30H,4-6H2,1-3H3/q+1.
What are the key properties of trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium?
trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium has a molecular weight of 513.27 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoro-8-oxooctyl)amino]propyl]azanium is sourced from PubChem (CID 57348979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).