4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate

C26H51NO6 — CID 171120564

IUPAC4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C26H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)33-22-23(28)21-32-20-19-24(26(30)31)27(2,3)4/h23-24,28H,5-22H2,1-4H3/t23-,24?/m0/s1
InChIKeyOLQBJTALXNGBNR-UXMRNZNESA-N
MW473.70 g/mol
LogP3.60
Rot. Bonds23

About 4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 171120564) has the molecular formula C26H51NO6 and a molecular weight of 473.70 g/mol. Its IUPAC name is 4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate
PubChem CID171120564
Molecular FormulaC26H51NO6
Molecular Weight473.70 g/mol
Exact Mass473.37
IUPAC Name4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C26H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)33-22-23(28)21-32-20-19-24(26(30)31)27(2,3)4/h23-24,28H,5-22H2,1-4H3/t23-,24?/m0/s1
InChIKeyOLQBJTALXNGBNR-UXMRNZNESA-N
XLogP3.60
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.70
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 171120564) is 4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COCCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate?
The InChIKey is OLQBJTALXNGBNR-UXMRNZNESA-N. The full InChI is InChI=1S/C26H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)33-22-23(28)21-32-20-19-24(26(30)31)27(2,3)4/h23-24,28H,5-22H2,1-4H3/t23-,24?/m0/s1.
What are the key properties of 4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate?
4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 473.70 g/mol, XLogP of 3.60, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-hexadecanoyloxy-2-hydroxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 171120564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).