3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid

C9H17F3NO4+ — CID 87559216

IUPAC3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid
SMILESC[N+](C)(C)CCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO2.C2HF3O2/c1-8(2,3)6-4-5-7(9)10;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7)/p+1
InChIKeyUPYWJSKSXJUSHK-UHFFFAOYSA-O
MW260.23 g/mol
LogP1.19
Rot. Bonds4

About 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid

3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid (PubChem CID 87559216) has the molecular formula C9H17F3NO4+ and a molecular weight of 260.23 g/mol. Its IUPAC name is 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid
PubChem CID87559216
Molecular FormulaC9H17F3NO4+
Molecular Weight260.23 g/mol
Exact Mass260.11
IUPAC Name3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid
SMILESC[N+](C)(C)CCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO2.C2HF3O2/c1-8(2,3)6-4-5-7(9)10;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7)/p+1
InChIKeyUPYWJSKSXJUSHK-UHFFFAOYSA-O
XLogP1.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-Trimethylammoniobutanoate
CID 134
3-Carboxy-N-(2-Fluoroethyl)-N,N-Dimethylpropan-1-Aminium
CID 70673858
3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium chloride
CID 70673857
Butyric acid, 4-(diethylamino)-
CID 44844
Ethyl-Dimethyl-(4-Oxidanyl-4-Oxidanylidene-Butyl)azanium
CID 51347809
4-(Dipropylamino)butanoic acid
CID 13735415
3-((Dimethylamino)methyl)-4,4-difluorobutanoic acid hydrochloride
CID 155819878
3-Carboxypropyl(triethyl)azanium
CID 15278121
4-[3-Carboxypropyl(methyl)amino]butanoic acid
CID 20818054
4-[Bis(trifluoromethyl)amino]butanoic acid
CID 58019348
4-(Dimethylamino)-2-fluorobutanoic acid
CID 84020804
3-Carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 87558206

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid (CID 87559216) is 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid is C[N+](C)(C)CCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid?
The InChIKey is UPYWJSKSXJUSHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NO2.C2HF3O2/c1-8(2,3)6-4-5-7(9)10;3-2(4,5)1(6)7/h4-6H2,1-3H3;(H,6,7)/p+1.
What are the key properties of 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid?
3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid has a molecular weight of 260.23 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl(trimethyl)azanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87559216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).