4-(trimethylazaniumyl)pentanoate

C8H17NO2 — CID 90655245

IUPAC4-(trimethylazaniumyl)pentanoate
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
InChIKeyRXHVPPWXTMHWGY-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.39
Rot. Bonds4

About 4-(trimethylazaniumyl)pentanoate

4-(trimethylazaniumyl)pentanoate (PubChem CID 90655245) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 4-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Name4-(trimethylazaniumyl)pentanoate
PubChem CID90655245
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name4-(trimethylazaniumyl)pentanoate
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
InChIKeyRXHVPPWXTMHWGY-UHFFFAOYSA-N
XLogP-0.39
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[Cyclobutyl(dimethyl)azaniumyl]butanoate
CID 90655216
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
4-(Trimethylammonio)pentanoic Acid
CID 73167559
4-[Cyclopropyl(dimethyl)azaniumyl]butanoate
CID 90655214
4-[Dimethyl(propan-2-yl)azaniumyl]butanoate
CID 90655229
Norvaline betaine
CID 21226614
4-[Diethyl(methyl)azaniumyl]butanoate
CID 90655208
4-[Butyl(dimethyl)azaniumyl]butanoate
CID 90655211
4-[Cyclopentyl(dimethyl)azaniumyl]butanoate
CID 90655218
4-[Dimethyl(propyl)azaniumyl]butanoate
CID 90655225
Methyl 4-(diethylamino)-2-methylpentanoate
CID 10013062
Methyl 4-[ethyl(methoxycarbonyl)amino]pentanoate
CID 11378953

Frequently Asked Questions

What is the IUPAC name of 4-(trimethylazaniumyl)pentanoate?
The IUPAC name of 4-(trimethylazaniumyl)pentanoate (CID 90655245) is 4-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for 4-(trimethylazaniumyl)pentanoate?
The canonical SMILES for 4-(trimethylazaniumyl)pentanoate is CC(CCC(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 4-(trimethylazaniumyl)pentanoate?
The InChIKey is RXHVPPWXTMHWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-7(9(2,3)4)5-6-8(10)11/h7H,5-6H2,1-4H3.
What are the key properties of 4-(trimethylazaniumyl)pentanoate?
4-(trimethylazaniumyl)pentanoate has a molecular weight of 159.23 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 90655245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).