4-carboxybutylazanium chloride

C5H12ClNO2 — CID 164511522

IUPAC4-carboxybutylazanium chloride
SMILES[Cl-].[NH3+]CCCCC(=O)O
InChIInChI=1S/C5H11NO2.ClH/c6-4-2-1-3-5(7)8;/h1-4,6H2,(H,7,8);1H
InChIKeyBLOIUFYKQCCAGP-UHFFFAOYSA-N
MW153.61 g/mol
LogP-3.51
Rot. Bonds4

About 4-carboxybutylazanium chloride

4-carboxybutylazanium chloride (PubChem CID 164511522) has the molecular formula C5H12ClNO2 and a molecular weight of 153.61 g/mol. Its IUPAC name is 4-carboxybutylazanium chloride.

Molecular Properties

Compound Name4-carboxybutylazanium chloride
PubChem CID164511522
Molecular FormulaC5H12ClNO2
Molecular Weight153.61 g/mol
Exact Mass153.06
IUPAC Name4-carboxybutylazanium chloride
SMILES[Cl-].[NH3+]CCCCC(=O)O
InChIInChI=1S/C5H11NO2.ClH/c6-4-2-1-3-5(7)8;/h1-4,6H2,(H,7,8);1H
InChIKeyBLOIUFYKQCCAGP-UHFFFAOYSA-N
XLogP-3.51
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 5-3.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-carboxybutylazanium chloride?
The IUPAC name of 4-carboxybutylazanium chloride (CID 164511522) is 4-carboxybutylazanium chloride.
What is the SMILES notation for 4-carboxybutylazanium chloride?
The canonical SMILES for 4-carboxybutylazanium chloride is [Cl-].[NH3+]CCCCC(=O)O.
What is the InChIKey of 4-carboxybutylazanium chloride?
The InChIKey is BLOIUFYKQCCAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.ClH/c6-4-2-1-3-5(7)8;/h1-4,6H2,(H,7,8);1H.
What are the key properties of 4-carboxybutylazanium chloride?
4-carboxybutylazanium chloride has a molecular weight of 153.61 g/mol, XLogP of -3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutylazanium chloride is sourced from PubChem (CID 164511522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).