3-[diethyl(hexadecyl)azaniumyl]propanoate

C23H47NO2 — CID 18764665

IUPAC3-[diethyl(hexadecyl)azaniumyl]propanoate
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CCC(=O)[O-]
InChIInChI=1S/C23H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(5-2,6-3)22-20-23(25)26/h4-22H2,1-3H3
InChIKeyLISBNJIORNYYHL-UHFFFAOYSA-N
MW369.63 g/mol
LogP5.46
Rot. Bonds20

About 3-[diethyl(hexadecyl)azaniumyl]propanoate

3-[diethyl(hexadecyl)azaniumyl]propanoate (PubChem CID 18764665) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is 3-[diethyl(hexadecyl)azaniumyl]propanoate.

Molecular Properties

Compound Name3-[diethyl(hexadecyl)azaniumyl]propanoate
PubChem CID18764665
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Name3-[diethyl(hexadecyl)azaniumyl]propanoate
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CCC(=O)[O-]
InChIInChI=1S/C23H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(5-2,6-3)22-20-23(25)26/h4-22H2,1-3H3
InChIKeyLISBNJIORNYYHL-UHFFFAOYSA-N
XLogP5.46
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

5-[diethyl(hexadecyl)azaniumyl]pentanoate
CID 88739288
bis(didodecyl(diethyl)azanium);hexanedioate
CID 139963461
3-[bis(2-carboxyethyl)-tetracosylazaniumyl]propanoate
CID 177456913
3-[bis(2-carboxyethyl)-henicosylazaniumyl]propanoate
CID 177463030
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(pentadecyl)azanium
CID 14009104
diethyl-di(icosyl)azanium
CID 14009114
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722

Frequently Asked Questions

What is the IUPAC name of 3-[diethyl(hexadecyl)azaniumyl]propanoate?
The IUPAC name of 3-[diethyl(hexadecyl)azaniumyl]propanoate (CID 18764665) is 3-[diethyl(hexadecyl)azaniumyl]propanoate.
What is the SMILES notation for 3-[diethyl(hexadecyl)azaniumyl]propanoate?
The canonical SMILES for 3-[diethyl(hexadecyl)azaniumyl]propanoate is CCCCCCCCCCCCCCCC[N+](CC)(CC)CCC(=O)[O-].
What is the InChIKey of 3-[diethyl(hexadecyl)azaniumyl]propanoate?
The InChIKey is LISBNJIORNYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(5-2,6-3)22-20-23(25)26/h4-22H2,1-3H3.
What are the key properties of 3-[diethyl(hexadecyl)azaniumyl]propanoate?
3-[diethyl(hexadecyl)azaniumyl]propanoate has a molecular weight of 369.63 g/mol, XLogP of 5.46, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl(hexadecyl)azaniumyl]propanoate is sourced from PubChem (CID 18764665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).