[1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium

C52H102NO7+ — CID 133012371

IUPAC[1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H101NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h48-49H,6-47H2,1-5H3/p+1
InChIKeyZSHZYJJYXQUVIN-UHFFFAOYSA-O
MW853.39 g/mol
LogP14.87
Rot. Bonds48

About [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium

[1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium (PubChem CID 133012371) has the molecular formula C52H102NO7+ and a molecular weight of 853.39 g/mol. Its IUPAC name is [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium
PubChem CID133012371
Molecular FormulaC52H102NO7+
Molecular Weight853.39 g/mol
Exact Mass852.77
IUPAC Name[1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H101NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h48-49H,6-47H2,1-5H3/p+1
InChIKeyZSHZYJJYXQUVIN-UHFFFAOYSA-O
XLogP14.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.39
LogP ≤ 514.87
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'}

Analyze [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)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-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium
CID 138126428
[1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium
CID 132999865
[1-carboxy-3-(3-decanoyloxy-2-henicosanoyloxypropoxy)propyl]-trimethylazanium
CID 133008491
[1-carboxy-3-(3-dodecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium
CID 133012323
[1-carboxy-3-[2,3-di(pentadecanoyloxy)propoxy]propyl]-trimethylazanium
CID 133002517
[1-carboxy-3-(2-hexadecanoyloxy-3-undecanoyloxypropoxy)propyl]-trimethylazanium
CID 133003221
[1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium
CID 133002653
[1-carboxy-3-(3-octanoyloxy-2-tetradecanoyloxypropoxy)propyl]-trimethylazanium
CID 138259593
[1-carboxy-3-(2-docosanoyloxy-3-octanoyloxypropoxy)propyl]-trimethylazanium
CID 138306565
[1-carboxy-3-(3-heptanoyloxy-2-icosanoyloxypropoxy)propyl]-trimethylazanium
CID 138284271
[1-carboxy-3-(2-pentadecanoyloxy-3-tridecanoyloxypropoxy)propyl]-trimethylazanium
CID 133002505
[1-carboxy-3-(3-decanoyloxy-2-tricosanoyloxypropoxy)propyl]-trimethylazanium
CID 133011039

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium (CID 133012371) is [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium?
The InChIKey is ZSHZYJJYXQUVIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H101NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h48-49H,6-47H2,1-5H3/p+1.
What are the key properties of [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium?
[1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium has a molecular weight of 853.39 g/mol, XLogP of 14.87, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium is sourced from PubChem (CID 133012371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).