4-carboxybutyl(trimethyl)azanium chloride

C8H18ClNO2 — CID 70693161

IUPAC4-carboxybutyl(trimethyl)azanium chloride
SMILESC[N+](C)(C)CCCCC(=O)O.[Cl-]
InChIInChI=1S/C8H17NO2.ClH/c1-9(2,3)7-5-4-6-8(10)11;/h4-7H2,1-3H3;1H
InChIKeySTKSGQDPTZXSOU-UHFFFAOYSA-N
MW195.69 g/mol
LogP-2.05
Rot. Bonds5

About 4-carboxybutyl(trimethyl)azanium chloride

4-carboxybutyl(trimethyl)azanium chloride (PubChem CID 70693161) has the molecular formula C8H18ClNO2 and a molecular weight of 195.69 g/mol. Its IUPAC name is 4-carboxybutyl(trimethyl)azanium chloride.

Molecular Properties

Compound Name4-carboxybutyl(trimethyl)azanium chloride
PubChem CID70693161
Molecular FormulaC8H18ClNO2
Molecular Weight195.69 g/mol
Exact Mass195.10
IUPAC Name4-carboxybutyl(trimethyl)azanium chloride
SMILESC[N+](C)(C)CCCCC(=O)O.[Cl-]
InChIInChI=1S/C8H17NO2.ClH/c1-9(2,3)7-5-4-6-8(10)11;/h4-7H2,1-3H3;1H
InChIKeySTKSGQDPTZXSOU-UHFFFAOYSA-N
XLogP-2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 5-2.05
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(trimethyl)azanium chloride?
The IUPAC name of 4-carboxybutyl(trimethyl)azanium chloride (CID 70693161) is 4-carboxybutyl(trimethyl)azanium chloride.
What is the SMILES notation for 4-carboxybutyl(trimethyl)azanium chloride?
The canonical SMILES for 4-carboxybutyl(trimethyl)azanium chloride is C[N+](C)(C)CCCCC(=O)O.[Cl-].
What is the InChIKey of 4-carboxybutyl(trimethyl)azanium chloride?
The InChIKey is STKSGQDPTZXSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.ClH/c1-9(2,3)7-5-4-6-8(10)11;/h4-7H2,1-3H3;1H.
What are the key properties of 4-carboxybutyl(trimethyl)azanium chloride?
4-carboxybutyl(trimethyl)azanium chloride has a molecular weight of 195.69 g/mol, XLogP of -2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl(trimethyl)azanium chloride is sourced from PubChem (CID 70693161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).