carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium

C12H15F11NO2+ — CID 138394353

IUPACcarboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium
SMILESC[N+](C)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3/p+1
InChIKeyAVOCDJCZFLQTCS-UHFFFAOYSA-O
MW414.24 g/mol
LogP4.03
Rot. Bonds9

About carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium

carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium (PubChem CID 138394353) has the molecular formula C12H15F11NO2+ and a molecular weight of 414.24 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium
PubChem CID138394353
Molecular FormulaC12H15F11NO2+
Molecular Weight414.24 g/mol
Exact Mass414.09
IUPAC Namecarboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium
SMILESC[N+](C)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3/p+1
InChIKeyAVOCDJCZFLQTCS-UHFFFAOYSA-O
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 54.03
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-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium (CID 138394353) is carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium is C[N+](C)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium?
The InChIKey is AVOCDJCZFLQTCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium?
carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium has a molecular weight of 414.24 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium is sourced from PubChem (CID 138394353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).