3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate

C23H45NO4 — CID 461

IUPAC3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3
InChIKeyXOMRRQXKHMYMOC-UHFFFAOYSA-N
MW399.62 g/mol
LogP4.23
Rot. Bonds19

About 3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate

3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 461) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is 3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID461
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Name3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3
InChIKeyXOMRRQXKHMYMOC-UHFFFAOYSA-N
XLogP4.23
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate (CID 461) is 3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is XOMRRQXKHMYMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3.
What are the key properties of 3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate?
3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 399.62 g/mol, XLogP of 4.23, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).