3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate

C10H25N3O2+2 — CID 156621395

IUPAC3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate
SMILES[NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)[O-]
InChIInChI=1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)/p+2
InChIKeyJQNGEJIUZQDHIS-UHFFFAOYSA-P
MW219.33 g/mol
LogP-4.33
Rot. Bonds11

About 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate

3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate (PubChem CID 156621395) has the molecular formula C10H25N3O2+2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate
PubChem CID156621395
Molecular FormulaC10H25N3O2+2
Molecular Weight219.33 g/mol
Exact Mass219.19
IUPAC Name3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate
SMILES[NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)[O-]
InChIInChI=1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)/p+2
InChIKeyJQNGEJIUZQDHIS-UHFFFAOYSA-P
XLogP-4.33
TPSA100.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 5-4.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Carboxyethyl)putrescine
CID 53477800
Putreanine(1+)
CID 156621403
Putreanine
CID 161506
Spermic acid
CID 167029
N(8)-2-Carboxyethylspermidine
CID 125245
Methyl 3-(butylamino)propanoate
CID 15828524
3-[3-(2-Carboxyethylamino)propylamino]propanoic acid
CID 370178
Dibutylammonium Acetate
CID 11052426
Spermidine acetate
CID 22024017
3-[Bis(3-aminopropyl)amino]propanoic acid
CID 57029335
Dipropyl ammonium propionate
CID 139301420
Dibutylammonium propanoate
CID 157010740

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate?
The IUPAC name of 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate (CID 156621395) is 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate.
What is the SMILES notation for 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate?
The canonical SMILES for 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate is [NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)[O-].
What is the InChIKey of 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate?
The InChIKey is JQNGEJIUZQDHIS-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)/p+2.
What are the key properties of 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate?
3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate has a molecular weight of 219.33 g/mol, XLogP of -4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propanoate is sourced from PubChem (CID 156621395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).