1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate

C21H34NO4+ — CID 100924938

IUPAC1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OCC[n+]1ccccc1
InChIInChI=1S/C21H34NO4/c1-2-3-4-5-6-7-8-12-18-25-20(23)13-14-21(24)26-19-17-22-15-10-9-11-16-22/h9-11,15-16H,2-8,12-14,17-19H2,1H3/q+1
InChIKeyNJSZRMFSFVJZHT-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.98
Rot. Bonds15

About 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate

1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate (PubChem CID 100924938) has the molecular formula C21H34NO4+ and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate
PubChem CID100924938
Molecular FormulaC21H34NO4+
Molecular Weight364.51 g/mol
Exact Mass364.25
IUPAC Name1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OCC[n+]1ccccc1
InChIInChI=1S/C21H34NO4/c1-2-3-4-5-6-7-8-12-18-25-20(23)13-14-21(24)26-19-17-22-15-10-9-11-16-22/h9-11,15-16H,2-8,12-14,17-19H2,1H3/q+1
InChIKeyNJSZRMFSFVJZHT-UHFFFAOYSA-N
XLogP3.98
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate 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

3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
pyridin-1-ium-1-ylmethyl decanoate chloride
CID 20552773
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate?
The IUPAC name of 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate (CID 100924938) is 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate.
What is the SMILES notation for 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate?
The canonical SMILES for 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate is CCCCCCCCCCOC(=O)CCC(=O)OCC[n+]1ccccc1.
What is the InChIKey of 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate?
The InChIKey is NJSZRMFSFVJZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34NO4/c1-2-3-4-5-6-7-8-12-18-25-20(23)13-14-21(24)26-19-17-22-15-10-9-11-16-22/h9-11,15-16H,2-8,12-14,17-19H2,1H3/q+1.
What are the key properties of 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate?
1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate has a molecular weight of 364.51 g/mol, XLogP of 3.98, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate is sourced from PubChem (CID 100924938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).