trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium

C31H61N2O4+ — CID 23039604

IUPACtrimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium
SMILESC=C(COC(=O)CCCC[N+](C)(C)C)COC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C31H60N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-32-31(35)37-28-29(2)27-36-30(34)24-21-23-26-33(3,4)5/h2,6-28H2,1,3-5H3/p+1
InChIKeyPPJSMWUAUNTZKX-UHFFFAOYSA-O
MW525.84 g/mol
LogP7.95
Rot. Bonds26

About trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium

trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium (PubChem CID 23039604) has the molecular formula C31H61N2O4+ and a molecular weight of 525.84 g/mol. Its IUPAC name is trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium.

Molecular Properties

Compound Nametrimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium
PubChem CID23039604
Molecular FormulaC31H61N2O4+
Molecular Weight525.84 g/mol
Exact Mass525.46
IUPAC Nametrimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium
SMILESC=C(COC(=O)CCCC[N+](C)(C)C)COC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C31H60N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-32-31(35)37-28-29(2)27-36-30(34)24-21-23-26-33(3,4)5/h2,6-28H2,1,3-5H3/p+1
InChIKeyPPJSMWUAUNTZKX-UHFFFAOYSA-O
XLogP7.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.84
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium 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-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate
CID 23039608
4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide
CID 23039588
[6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium
CID 23039667
[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide
CID 14017046
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
2-methylprop-2-enyl octadecanoate
CID 21312845
nonyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91739004
hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91743644
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
CID 54148453
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204

Frequently Asked Questions

What is the IUPAC name of trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium?
The IUPAC name of trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium (CID 23039604) is trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium.
What is the SMILES notation for trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium?
The canonical SMILES for trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium is C=C(COC(=O)CCCC[N+](C)(C)C)COC(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium?
The InChIKey is PPJSMWUAUNTZKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H60N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-32-31(35)37-28-29(2)27-36-30(34)24-21-23-26-33(3,4)5/h2,6-28H2,1,3-5H3/p+1.
What are the key properties of trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium?
trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium has a molecular weight of 525.84 g/mol, XLogP of 7.95, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium is sourced from PubChem (CID 23039604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).