carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium

C10H13F9NO2+ — CID 3073035

IUPACcarboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium
SMILESC[N+](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C10H12F9NO2/c1-20(2,5-6(21)22)4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h3-5H2,1-2H3/p+1
InChIKeyVQTNPRGLRDLXML-UHFFFAOYSA-O
MW350.20 g/mol
LogP3.01
Rot. Bonds7

About carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium

carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium (PubChem CID 3073035) has the molecular formula C10H13F9NO2+ and a molecular weight of 350.20 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium
PubChem CID3073035
Molecular FormulaC10H13F9NO2+
Molecular Weight350.20 g/mol
Exact Mass350.08
IUPAC Namecarboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium
SMILESC[N+](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C10H12F9NO2/c1-20(2,5-6(21)22)4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h3-5H2,1-2H3/p+1
InChIKeyVQTNPRGLRDLXML-UHFFFAOYSA-O
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.01
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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Related Compounds

5:3 Fluorotelomer betaine
CID 138394352
1-octanaminium, n-(carboxymethyl)-n,n-dimethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, hydroxide, inner salt
CID 3073036
n:3 FTBs n=2
CID 138394353
5:1:2 Fluorotelomer betaine
CID 138394373
6:2 Hydrogen-substituted fluorotelomer betaine
CID 138394374
7:1:2 Fluorotelomer betaine
CID 138394375
7:3 Fluorotelomer betaine
CID 138394377
9:1:2 Fluorotelomer betaine
CID 138394379
9:3 Fluorotelomer betaine
CID 138394381
1-hexanaminium, n-(carboxymethyl)-n,n-dimethyl-3,3,4,4,5,5,6,6,6-nonafluoro-, hydroxide, inner salt
CID 3073034
6:2 Fluorotelomer betaine
CID 3073037
8:2 Fluorotelomer betaine
CID 10460200

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium (CID 3073035) is carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium is C[N+](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium?
The InChIKey is VQTNPRGLRDLXML-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12F9NO2/c1-20(2,5-6(21)22)4-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h3-5H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium?
carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium has a molecular weight of 350.20 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)azanium is sourced from PubChem (CID 3073035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).