acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium

C44H86N2O8+2 — CID 118330389

IUPACacetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium
SMILESCC(=O)OCC[N+](C)(C)CCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCC[N+](C)(C)OC(C)=O
InChIInChI=1S/C44H86N2O8/c1-41(47)51-40-37-45(3,4)35-29-23-17-11-7-13-19-25-31-38-52-43(49)33-27-21-15-9-10-16-22-28-34-44(50)53-39-32-26-20-14-8-12-18-24-30-36-46(5,6)54-42(2)48/h7-40H2,1-6H3/q+2
InChIKeyCWXBJYBEDWRLIX-UHFFFAOYSA-N
MW771.18 g/mol
LogP10.19
Rot. Bonds39

About acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium

acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium (PubChem CID 118330389) has the molecular formula C44H86N2O8+2 and a molecular weight of 771.18 g/mol. Its IUPAC name is acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium.

Molecular Properties

Compound Nameacetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium
PubChem CID118330389
Molecular FormulaC44H86N2O8+2
Molecular Weight771.18 g/mol
Exact Mass770.64
IUPAC Nameacetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium
SMILESCC(=O)OCC[N+](C)(C)CCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCC[N+](C)(C)OC(C)=O
InChIInChI=1S/C44H86N2O8/c1-41(47)51-40-37-45(3,4)35-29-23-17-11-7-13-19-25-31-38-52-43(49)33-27-21-15-9-10-16-22-28-34-44(50)53-39-32-26-20-14-8-12-18-24-30-36-46(5,6)54-42(2)48/h7-40H2,1-6H3/q+2
InChIKeyCWXBJYBEDWRLIX-UHFFFAOYSA-N
XLogP10.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.18
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium 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

2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
CID 54611939
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
2-methoxyethyl 18-acetyloxyoctadecanoate
CID 22678997
2-acetyloxyethyl-[2-[1-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-11-[10-[10,11-bis[[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy]undecanoyloxy]decoxy]-11-oxoundecan-2-yl]oxy-2-oxoethyl]-dimethylazanium
CID 73388442

Frequently Asked Questions

What is the IUPAC name of acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium?
The IUPAC name of acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium (CID 118330389) is acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium.
What is the SMILES notation for acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium?
The canonical SMILES for acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium is CC(=O)OCC[N+](C)(C)CCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCC[N+](C)(C)OC(C)=O.
What is the InChIKey of acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium?
The InChIKey is CWXBJYBEDWRLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N2O8/c1-41(47)51-40-37-45(3,4)35-29-23-17-11-7-13-19-25-31-38-52-43(49)33-27-21-15-9-10-16-22-28-34-44(50)53-39-32-26-20-14-8-12-18-24-30-36-46(5,6)54-42(2)48/h7-40H2,1-6H3/q+2.
What are the key properties of acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium?
acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium has a molecular weight of 771.18 g/mol, XLogP of 10.19, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[11-[12-[11-[2-acetyloxyethyl(dimethyl)azaniumyl]undecoxy]-12-oxododecanoyl]oxyundecyl]-dimethylazanium is sourced from PubChem (CID 118330389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).