3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid

C12H28NO4+ — CID 143924190

IUPAC3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid
SMILESCC.CCC(=O)O.C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C7H15NO2.C3H6O2.C2H6/c1-8(2,3)6-4-5-7(9)10;1-2-3(4)5;1-2/h4-6H2,1-3H3;2H2,1H3,(H,4,5);1-2H3/p+1
InChIKeyFZEAUHYLIPKRIR-UHFFFAOYSA-O
MW250.36 g/mol
LogP2.06
Rot. Bonds5

About 3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid

3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid (PubChem CID 143924190) has the molecular formula C12H28NO4+ and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid.

Molecular Properties

Compound Name3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid
PubChem CID143924190
Molecular FormulaC12H28NO4+
Molecular Weight250.36 g/mol
Exact Mass250.20
IUPAC Name3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid
SMILESCC.CCC(=O)O.C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C7H15NO2.C3H6O2.C2H6/c1-8(2,3)6-4-5-7(9)10;1-2-3(4)5;1-2/h4-6H2,1-3H3;2H2,1H3,(H,4,5);1-2H3/p+1
InChIKeyFZEAUHYLIPKRIR-UHFFFAOYSA-O
XLogP2.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.06
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

(3-Carboxypropyl)trimethylammonium chloride
CID 22620
4-Trimethylammoniobutanoate
CID 134
3-Carboxy-N-(2-Fluoroethyl)-N,N-Dimethylpropan-1-Aminium
CID 70673858
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
1-(3-Carboxypropyl)-1-Methylpyrrolidin-1-Ium
CID 21578870
Carpronium
CID 2582
3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium chloride
CID 70673857
Butyric acid, 4-(diethylamino)-
CID 44844
4-(Dimethylamino)butyric acid
CID 239820
4-(Dipropylamino)butanoic acid hydrochloride
CID 49860448
4-(Diethylamino)butanoic acid hydrochloride
CID 13795539
4-(1-Methylpyrrolidin-1-ium-1-yl)butanoic acid chloride
CID 90655224

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid?
The IUPAC name of 3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid (CID 143924190) is 3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid.
What is the SMILES notation for 3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid?
The canonical SMILES for 3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid is CC.CCC(=O)O.C[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid?
The InChIKey is FZEAUHYLIPKRIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NO2.C3H6O2.C2H6/c1-8(2,3)6-4-5-7(9)10;1-2-3(4)5;1-2/h4-6H2,1-3H3;2H2,1H3,(H,4,5);1-2H3/p+1.
What are the key properties of 3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid?
3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid has a molecular weight of 250.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl(trimethyl)azanium;ethane;propanoic acid is sourced from PubChem (CID 143924190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).