carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium

C12H17F9NO2+ — CID 139596049

IUPACcarboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium
SMILESC[N+](C)(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C12H16F9NO2/c1-22(2,7-8(23)24)6-4-3-5-9(13,14)10(15,16)11(17,18)12(19,20)21/h3-7H2,1-2H3/p+1
InChIKeyMIIJSWOFURFCFI-UHFFFAOYSA-O
MW378.26 g/mol
LogP3.79
Rot. Bonds9

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

carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium (PubChem CID 139596049) has the molecular formula C12H17F9NO2+ and a molecular weight of 378.26 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium
PubChem CID139596049
Molecular FormulaC12H17F9NO2+
Molecular Weight378.26 g/mol
Exact Mass378.11
IUPAC Namecarboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium
SMILESC[N+](C)(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C12H16F9NO2/c1-22(2,7-8(23)24)6-4-3-5-9(13,14)10(15,16)11(17,18)12(19,20)21/h3-7H2,1-2H3/p+1
InChIKeyMIIJSWOFURFCFI-UHFFFAOYSA-O
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium (CID 139596049) is carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium is C[N+](C)(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium?
The InChIKey is MIIJSWOFURFCFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16F9NO2/c1-22(2,7-8(23)24)6-4-3-5-9(13,14)10(15,16)11(17,18)12(19,20)21/h3-7H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium?
carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium has a molecular weight of 378.26 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)azanium is sourced from PubChem (CID 139596049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).