carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium

C12H14F12NO2+ — CID 138394374

IUPACcarboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium
SMILESC[N+](C)(CCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3/p+1
InChIKeyUHCSCHGCOSOIRD-UHFFFAOYSA-O
MW432.23 g/mol
LogP3.98
Rot. Bonds9

About carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium

carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium (PubChem CID 138394374) has the molecular formula C12H14F12NO2+ and a molecular weight of 432.23 g/mol. Its IUPAC name is carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium
PubChem CID138394374
Molecular FormulaC12H14F12NO2+
Molecular Weight432.23 g/mol
Exact Mass432.08
IUPAC Namecarboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium
SMILESC[N+](C)(CCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3/p+1
InChIKeyUHCSCHGCOSOIRD-UHFFFAOYSA-O
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 53.98
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-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium?
The IUPAC name of carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium (CID 138394374) is carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium.
What is the SMILES notation for carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium?
The canonical SMILES for carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium is C[N+](C)(CCC(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-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium?
The InChIKey is UHCSCHGCOSOIRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3/p+1.
What are the key properties of carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium?
carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium has a molecular weight of 432.23 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl)-dimethylazanium is sourced from PubChem (CID 138394374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).