4-carboxybutyl-diethyl-methylazanium chloride

C10H22ClNO2 — CID 70693157

IUPAC4-carboxybutyl-diethyl-methylazanium chloride
SMILESCC[N+](C)(CC)CCCCC(=O)O.[Cl-]
InChIInChI=1S/C10H21NO2.ClH/c1-4-11(3,5-2)9-7-6-8-10(12)13;/h4-9H2,1-3H3;1H
InChIKeyXRHYJWZBIKRZRD-UHFFFAOYSA-N
MW223.74 g/mol
LogP-1.27
Rot. Bonds7

About 4-carboxybutyl-diethyl-methylazanium chloride

4-carboxybutyl-diethyl-methylazanium chloride (PubChem CID 70693157) has the molecular formula C10H22ClNO2 and a molecular weight of 223.74 g/mol. Its IUPAC name is 4-carboxybutyl-diethyl-methylazanium chloride.

Molecular Properties

Compound Name4-carboxybutyl-diethyl-methylazanium chloride
PubChem CID70693157
Molecular FormulaC10H22ClNO2
Molecular Weight223.74 g/mol
Exact Mass223.13
IUPAC Name4-carboxybutyl-diethyl-methylazanium chloride
SMILESCC[N+](C)(CC)CCCCC(=O)O.[Cl-]
InChIInChI=1S/C10H21NO2.ClH/c1-4-11(3,5-2)9-7-6-8-10(12)13;/h4-9H2,1-3H3;1H
InChIKeyXRHYJWZBIKRZRD-UHFFFAOYSA-N
XLogP-1.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.74
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-carboxybutyl-diethyl-methylazanium chloride?
The IUPAC name of 4-carboxybutyl-diethyl-methylazanium chloride (CID 70693157) is 4-carboxybutyl-diethyl-methylazanium chloride.
What is the SMILES notation for 4-carboxybutyl-diethyl-methylazanium chloride?
The canonical SMILES for 4-carboxybutyl-diethyl-methylazanium chloride is CC[N+](C)(CC)CCCCC(=O)O.[Cl-].
What is the InChIKey of 4-carboxybutyl-diethyl-methylazanium chloride?
The InChIKey is XRHYJWZBIKRZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.ClH/c1-4-11(3,5-2)9-7-6-8-10(12)13;/h4-9H2,1-3H3;1H.
What are the key properties of 4-carboxybutyl-diethyl-methylazanium chloride?
4-carboxybutyl-diethyl-methylazanium chloride has a molecular weight of 223.74 g/mol, XLogP of -1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl-diethyl-methylazanium chloride is sourced from PubChem (CID 70693157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).