4-[hexadecyl(dimethyl)azaniumyl]butanoate

C22H45NO2 — CID 11674806

IUPAC4-[hexadecyl(dimethyl)azaniumyl]butanoate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(2,3)21-18-19-22(24)25/h4-21H2,1-3H3
InChIKeyFFXBFCULVYPLML-UHFFFAOYSA-N
MW355.61 g/mol
LogP5.07
Rot. Bonds19

About 4-[hexadecyl(dimethyl)azaniumyl]butanoate

4-[hexadecyl(dimethyl)azaniumyl]butanoate (PubChem CID 11674806) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 4-[hexadecyl(dimethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[hexadecyl(dimethyl)azaniumyl]butanoate
PubChem CID11674806
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name4-[hexadecyl(dimethyl)azaniumyl]butanoate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(2,3)21-18-19-22(24)25/h4-21H2,1-3H3
InChIKeyFFXBFCULVYPLML-UHFFFAOYSA-N
XLogP5.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of 4-[hexadecyl(dimethyl)azaniumyl]butanoate?
The IUPAC name of 4-[hexadecyl(dimethyl)azaniumyl]butanoate (CID 11674806) is 4-[hexadecyl(dimethyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[hexadecyl(dimethyl)azaniumyl]butanoate?
The canonical SMILES for 4-[hexadecyl(dimethyl)azaniumyl]butanoate is CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[hexadecyl(dimethyl)azaniumyl]butanoate?
The InChIKey is FFXBFCULVYPLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(2,3)21-18-19-22(24)25/h4-21H2,1-3H3.
What are the key properties of 4-[hexadecyl(dimethyl)azaniumyl]butanoate?
4-[hexadecyl(dimethyl)azaniumyl]butanoate has a molecular weight of 355.61 g/mol, XLogP of 5.07, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hexadecyl(dimethyl)azaniumyl]butanoate is sourced from PubChem (CID 11674806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).