4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate

C10H19NO4 — CID 172774369

IUPAC4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CCCC(=O)[O-])CCCC(=O)O
InChIInChI=1S/C10H19NO4/c1-11(2,7-3-5-9(12)13)8-4-6-10(14)15/h3-8H2,1-2H3,(H-,12,13,14,15)
InChIKeyNJOHWIYUODRVJE-UHFFFAOYSA-N
MW217.26 g/mol
LogP-0.54
Rot. Bonds8

About 4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate

4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate (PubChem CID 172774369) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate
PubChem CID172774369
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CCCC(=O)[O-])CCCC(=O)O
InChIInChI=1S/C10H19NO4/c1-11(2,7-3-5-9(12)13)8-4-6-10(14)15/h3-8H2,1-2H3,(H-,12,13,14,15)
InChIKeyNJOHWIYUODRVJE-UHFFFAOYSA-N
XLogP-0.54
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
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-(Pyrrolidin-1-yl)butanoic acid hydrochloride
CID 14855682
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 4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate?
The IUPAC name of 4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate (CID 172774369) is 4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate?
The canonical SMILES for 4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate is C[N+](C)(CCCC(=O)[O-])CCCC(=O)O.
What is the InChIKey of 4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate?
The InChIKey is NJOHWIYUODRVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-11(2,7-3-5-9(12)13)8-4-6-10(14)15/h3-8H2,1-2H3,(H-,12,13,14,15).
What are the key properties of 4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate?
4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate has a molecular weight of 217.26 g/mol, XLogP of -0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxypropyl(dimethyl)azaniumyl]butanoate is sourced from PubChem (CID 172774369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).