4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

C48H93NO7 — CID 133007274

IUPAC4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO7/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44-45H,6-43H2,1-5H3
InChIKeyFHJFICKJHFXKDN-UHFFFAOYSA-N
MW796.27 g/mol
LogP11.98
Rot. Bonds44

About 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 133007274) has the molecular formula C48H93NO7 and a molecular weight of 796.27 g/mol. Its IUPAC name is 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
PubChem CID133007274
Molecular FormulaC48H93NO7
Molecular Weight796.27 g/mol
Exact Mass795.70
IUPAC Name4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H93NO7/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44-45H,6-43H2,1-5H3
InChIKeyFHJFICKJHFXKDN-UHFFFAOYSA-N
XLogP11.98
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.27
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-decanoyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007216
4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133002492
4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133009632
4-(3-hexadecanoyloxy-2-nonadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133006162
4-(3-hexanoyloxy-2-nonadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138278653
4-(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133003224
4-(2-nonadecanoyloxy-3-tetracosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133006262
4-(3-heptanoyloxy-2-hexacosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138217080
4-(2-heptadecanoyloxy-3-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133004322
4-(3-heptadecanoyloxy-2-tetradecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133001808
4-(2-decanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 132999814
4-(2-decanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 132999806

Frequently Asked Questions

What is the IUPAC name of 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (CID 133007274) is 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is FHJFICKJHFXKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93NO7/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44-45H,6-43H2,1-5H3.
What are the key properties of 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate has a molecular weight of 796.27 g/mol, XLogP of 11.98, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 133007274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).