1-carboxybutyl(trimethyl)azanium

C8H18NO2+ — CID 21226615

IUPAC1-carboxybutyl(trimethyl)azanium
SMILESCCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-5-6-7(8(10)11)9(2,3)4/h7H,5-6H2,1-4H3/p+1
InChIKeyHLERILKGMXJNBU-UHFFFAOYSA-O
MW160.24 g/mol
LogP0.95
Rot. Bonds4

About 1-carboxybutyl(trimethyl)azanium

1-carboxybutyl(trimethyl)azanium (PubChem CID 21226615) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-carboxybutyl(trimethyl)azanium.

Molecular Properties

Compound Name1-carboxybutyl(trimethyl)azanium
PubChem CID21226615
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name1-carboxybutyl(trimethyl)azanium
SMILESCCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-5-6-7(8(10)11)9(2,3)4/h7H,5-6H2,1-4H3/p+1
InChIKeyHLERILKGMXJNBU-UHFFFAOYSA-O
XLogP0.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carboxybutyl(trimethyl)azanium?
The IUPAC name of 1-carboxybutyl(trimethyl)azanium (CID 21226615) is 1-carboxybutyl(trimethyl)azanium.
What is the SMILES notation for 1-carboxybutyl(trimethyl)azanium?
The canonical SMILES for 1-carboxybutyl(trimethyl)azanium is CCCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of 1-carboxybutyl(trimethyl)azanium?
The InChIKey is HLERILKGMXJNBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO2/c1-5-6-7(8(10)11)9(2,3)4/h7H,5-6H2,1-4H3/p+1.
What are the key properties of 1-carboxybutyl(trimethyl)azanium?
1-carboxybutyl(trimethyl)azanium has a molecular weight of 160.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxybutyl(trimethyl)azanium is sourced from PubChem (CID 21226615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).