4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

C24H47NO6 — CID 171120562

IUPAC4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](O)COCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C24H47NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h21-22,26H,5-20H2,1-4H3/t21-,22?/m0/s1
InChIKeyYMICRIPDSIPBJQ-HMTLIYDFSA-N
MW445.64 g/mol
LogP2.82
Rot. Bonds21

About 4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 171120562) has the molecular formula C24H47NO6 and a molecular weight of 445.64 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
PubChem CID171120562
Molecular FormulaC24H47NO6
Molecular Weight445.64 g/mol
Exact Mass445.34
IUPAC Name4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](O)COCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C24H47NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h21-22,26H,5-20H2,1-4H3/t21-,22?/m0/s1
InChIKeyYMICRIPDSIPBJQ-HMTLIYDFSA-N
XLogP2.82
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 52.82
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)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 171120562) is 4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCC(=O)OC[C@@H](O)COCCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?
The InChIKey is YMICRIPDSIPBJQ-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H47NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h21-22,26H,5-20H2,1-4H3/t21-,22?/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?
4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 445.64 g/mol, XLogP of 2.82, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-tetradecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 171120562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).