bis(3-carboxypropyl)-diethylazanium

C12H24NO4+ — CID 11687413

IUPACbis(3-carboxypropyl)-diethylazanium
SMILESCC[N+](CC)(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C12H23NO4/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)/p+1
InChIKeyVJUIJPGPCKUERD-UHFFFAOYSA-O
MW246.33 g/mol
LogP1.57
Rot. Bonds10

About bis(3-carboxypropyl)-diethylazanium

bis(3-carboxypropyl)-diethylazanium (PubChem CID 11687413) has the molecular formula C12H24NO4+ and a molecular weight of 246.33 g/mol. Its IUPAC name is bis(3-carboxypropyl)-diethylazanium.

Molecular Properties

Compound Namebis(3-carboxypropyl)-diethylazanium
PubChem CID11687413
Molecular FormulaC12H24NO4+
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Namebis(3-carboxypropyl)-diethylazanium
SMILESCC[N+](CC)(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C12H23NO4/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)/p+1
InChIKeyVJUIJPGPCKUERD-UHFFFAOYSA-O
XLogP1.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(3-carboxypropyl)-diethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of bis(3-carboxypropyl)-diethylazanium (CID 11687413) is bis(3-carboxypropyl)-diethylazanium.
What is the SMILES notation for bis(3-carboxypropyl)-diethylazanium?
The canonical SMILES for bis(3-carboxypropyl)-diethylazanium is CC[N+](CC)(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of bis(3-carboxypropyl)-diethylazanium?
The InChIKey is VJUIJPGPCKUERD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23NO4/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)/p+1.
What are the key properties of bis(3-carboxypropyl)-diethylazanium?
bis(3-carboxypropyl)-diethylazanium has a molecular weight of 246.33 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-carboxypropyl)-diethylazanium is sourced from PubChem (CID 11687413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).