bis(3-carboxypropyl)-diethylazanium hydroxide

C12H25NO5 — CID 87913940

IUPACbis(3-carboxypropyl)-diethylazanium hydroxide
SMILESCC[N+](CC)(CCCC(=O)O)CCCC(=O)O.[OH-]
InChIInChI=1S/C12H23NO4.H2O/c1-3-13(4-2,9-5-7-11(14)15)10-6-8-12(16)17;/h3-10H2,1-2H3,(H-,14,15,16,17);1H2
InChIKeyJAXBSXZRHHKQAZ-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.40
Rot. Bonds10

About bis(3-carboxypropyl)-diethylazanium hydroxide

bis(3-carboxypropyl)-diethylazanium hydroxide (PubChem CID 87913940) has the molecular formula C12H25NO5 and a molecular weight of 263.33 g/mol. Its IUPAC name is bis(3-carboxypropyl)-diethylazanium hydroxide.

Molecular Properties

Compound Namebis(3-carboxypropyl)-diethylazanium hydroxide
PubChem CID87913940
Molecular FormulaC12H25NO5
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Namebis(3-carboxypropyl)-diethylazanium hydroxide
SMILESCC[N+](CC)(CCCC(=O)O)CCCC(=O)O.[OH-]
InChIInChI=1S/C12H23NO4.H2O/c1-3-13(4-2,9-5-7-11(14)15)10-6-8-12(16)17;/h3-10H2,1-2H3,(H-,14,15,16,17);1H2
InChIKeyJAXBSXZRHHKQAZ-UHFFFAOYSA-N
XLogP1.40
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
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 bis(3-carboxypropyl)-diethylazanium hydroxide?
The IUPAC name of bis(3-carboxypropyl)-diethylazanium hydroxide (CID 87913940) is bis(3-carboxypropyl)-diethylazanium hydroxide.
What is the SMILES notation for bis(3-carboxypropyl)-diethylazanium hydroxide?
The canonical SMILES for bis(3-carboxypropyl)-diethylazanium hydroxide is CC[N+](CC)(CCCC(=O)O)CCCC(=O)O.[OH-].
What is the InChIKey of bis(3-carboxypropyl)-diethylazanium hydroxide?
The InChIKey is JAXBSXZRHHKQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4.H2O/c1-3-13(4-2,9-5-7-11(14)15)10-6-8-12(16)17;/h3-10H2,1-2H3,(H-,14,15,16,17);1H2.
What are the key properties of bis(3-carboxypropyl)-diethylazanium hydroxide?
bis(3-carboxypropyl)-diethylazanium hydroxide has a molecular weight of 263.33 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxypropyl)-diethylazanium hydroxide is sourced from PubChem (CID 87913940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).