[1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium

C51H100NO7+ — CID 133002653

IUPAC[1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C51H99NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-49(53)58-46-47(45-57-44-43-48(51(55)56)52(3,4)5)59-50(54)42-40-38-36-34-31-19-17-15-13-11-9-7-2/h47-48H,6-46H2,1-5H3/p+1
InChIKeyBYQQKZSPCFKNID-UHFFFAOYSA-O
MW839.36 g/mol
LogP14.48
Rot. Bonds47

About [1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium

[1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium (PubChem CID 133002653) has the molecular formula C51H100NO7+ and a molecular weight of 839.36 g/mol. Its IUPAC name is [1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium
PubChem CID133002653
Molecular FormulaC51H100NO7+
Molecular Weight839.36 g/mol
Exact Mass838.75
IUPAC Name[1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C51H99NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-49(53)58-46-47(45-57-44-43-48(51(55)56)52(3,4)5)59-50(54)42-40-38-36-34-31-19-17-15-13-11-9-7-2/h47-48H,6-46H2,1-5H3/p+1
InChIKeyBYQQKZSPCFKNID-UHFFFAOYSA-O
XLogP14.48
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.36
LogP ≤ 514.48
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-hexacosanoyloxy-2-pentadecanoyloxypropoxy)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-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-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium
CID 133012371
[1-carboxy-3-(3-decanoyloxy-2-tricosanoyloxypropoxy)propyl]-trimethylazanium
CID 133011039

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium (CID 133002653) is [1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium?
The InChIKey is BYQQKZSPCFKNID-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H99NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-49(53)58-46-47(45-57-44-43-48(51(55)56)52(3,4)5)59-50(54)42-40-38-36-34-31-19-17-15-13-11-9-7-2/h47-48H,6-46H2,1-5H3/p+1.
What are the key properties of [1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium?
[1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium has a molecular weight of 839.36 g/mol, XLogP of 14.48, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium is sourced from PubChem (CID 133002653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).