[1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium

C48H92NO7+ — CID 134722979

IUPAC[1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H91NO7/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/h17,19,44-45H,6-16,18,20-43H2,1-5H3/p+1/b19-17+
InChIKeyBZIFZECKVQMUIJ-HTXNQAPBSA-O
MW795.26 g/mol
LogP13.09
Rot. Bonds43

About [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134722979) has the molecular formula C48H92NO7+ and a molecular weight of 795.26 g/mol. Its IUPAC name is [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium
PubChem CID134722979
Molecular FormulaC48H92NO7+
Molecular Weight795.26 g/mol
Exact Mass794.69
IUPAC Name[1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H91NO7/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/h17,19,44-45H,6-16,18,20-43H2,1-5H3/p+1/b19-17+
InChIKeyBZIFZECKVQMUIJ-HTXNQAPBSA-O
XLogP13.09
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.26
LogP ≤ 513.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium 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

[1-carboxy-3-[2-docosanoyloxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134726573
[1-carboxy-3-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium
CID 138146052
[1-carboxy-3-[2-hexadecanoyloxy-3-[(E)-tetracos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134746084
[1-carboxy-3-[3-pentacosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138273703
[1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134775738
[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134732063
[1-carboxy-3-[2-hexadecanoyloxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134767387
[1-carboxy-3-[3-[(E)-octadec-11-enoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium
CID 134773596
[1-carboxy-3-[3-[(E)-heptadec-7-enoyl]oxy-2-tetracosanoyloxypropoxy]propyl]-trimethylazanium
CID 134767752
[1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138198722
[1-carboxy-3-[2-[(E)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134751344
[1-carboxy-3-[2-[(Z)-henicos-11-enoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium
CID 138234624

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 134722979) is [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium?
The InChIKey is BZIFZECKVQMUIJ-HTXNQAPBSA-O. The full InChI is InChI=1S/C48H91NO7/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/h17,19,44-45H,6-16,18,20-43H2,1-5H3/p+1/b19-17+.
What are the key properties of [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 795.26 g/mol, XLogP of 13.09, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[2-icosanoyloxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134722979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).