carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium

C15H16F16NO2+ — CID 176514734

IUPACcarboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium
SMILESC[N+](C)(CCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C15H15F16NO2/c1-32(2,6-8(33)34)5-3-4-7(16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)31/h7H,3-6H2,1-2H3/p+1
InChIKeyWSRKCBWTLLIACS-UHFFFAOYSA-O
MW546.27 g/mol
LogP5.64
Rot. Bonds12

About carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium

carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium (PubChem CID 176514734) has the molecular formula C15H16F16NO2+ and a molecular weight of 546.27 g/mol. Its IUPAC name is carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium
PubChem CID176514734
Molecular FormulaC15H16F16NO2+
Molecular Weight546.27 g/mol
Exact Mass546.09
IUPAC Namecarboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium
SMILESC[N+](C)(CCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C15H15F16NO2/c1-32(2,6-8(33)34)5-3-4-7(16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)31/h7H,3-6H2,1-2H3/p+1
InChIKeyWSRKCBWTLLIACS-UHFFFAOYSA-O
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.27
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium?
The IUPAC name of carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium (CID 176514734) is carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium.
What is the SMILES notation for carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium?
The canonical SMILES for carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium is C[N+](C)(CCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium?
The InChIKey is WSRKCBWTLLIACS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15F16NO2/c1-32(2,6-8(33)34)5-3-4-7(16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)31/h7H,3-6H2,1-2H3/p+1.
What are the key properties of carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium?
carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium has a molecular weight of 546.27 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium is sourced from PubChem (CID 176514734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).