4-carboxybutan-2-yl(trimethyl)azanium

C8H18NO2+ — CID 90655246

IUPAC4-carboxybutan-2-yl(trimethyl)azanium
SMILESCC(CCC(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-7(9(2,3)4)5-6-8(10)11/h7H,5-6H2,1-4H3/p+1
InChIKeyRXHVPPWXTMHWGY-UHFFFAOYSA-O
MW160.24 g/mol
LogP0.95
Rot. Bonds4

About 4-carboxybutan-2-yl(trimethyl)azanium

4-carboxybutan-2-yl(trimethyl)azanium (PubChem CID 90655246) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 4-carboxybutan-2-yl(trimethyl)azanium.

Molecular Properties

Compound Name4-carboxybutan-2-yl(trimethyl)azanium
PubChem CID90655246
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name4-carboxybutan-2-yl(trimethyl)azanium
SMILESCC(CCC(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-7(9(2,3)4)5-6-8(10)11/h7H,5-6H2,1-4H3/p+1
InChIKeyRXHVPPWXTMHWGY-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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Related Compounds

4-Trimethylammoniobutanoate
CID 134
4-(Trimethylammonio)pentanoate
CID 90655245
Butyric acid, 4-(diethylamino)-
CID 44844
4-(Trimethylammonio)pentanoic Acid
CID 73167559
4-(2-Methylpiperidin-1-yl)pentanoic acid--hydrogen chloride (1/1)
CID 113719
Ethyl-Dimethyl-(4-Oxidanyl-4-Oxidanylidene-Butyl)azanium
CID 51347809
4-(Dipropylamino)butanoic acid
CID 13735415
4-(Methyl(propan-2-yl)amino)butanoic acid hydrochloride
CID 165675460
4-(Dimethylamino)-4-methylpentanoic acid hydrochloride
CID 167732809
3-Carboxypropyl(triethyl)azanium
CID 15278121
1-Carboxybutyl(trimethyl)azanium
CID 21226615
4-(Isopropyl(methyl)amino)butanoic acid
CID 21027685

Frequently Asked Questions

What is the IUPAC name of 4-carboxybutan-2-yl(trimethyl)azanium?
The IUPAC name of 4-carboxybutan-2-yl(trimethyl)azanium (CID 90655246) is 4-carboxybutan-2-yl(trimethyl)azanium.
What is the SMILES notation for 4-carboxybutan-2-yl(trimethyl)azanium?
The canonical SMILES for 4-carboxybutan-2-yl(trimethyl)azanium is CC(CCC(=O)O)[N+](C)(C)C.
What is the InChIKey of 4-carboxybutan-2-yl(trimethyl)azanium?
The InChIKey is RXHVPPWXTMHWGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO2/c1-7(9(2,3)4)5-6-8(10)11/h7H,5-6H2,1-4H3/p+1.
What are the key properties of 4-carboxybutan-2-yl(trimethyl)azanium?
4-carboxybutan-2-yl(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 4-carboxybutan-2-yl(trimethyl)azanium is sourced from PubChem (CID 90655246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).