3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate

C35H69NO7S — CID 123724541

IUPAC3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C35H69NO7S/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-42-32(37)34(3,4)31-35(5,9-2)33(38)43-29-27-36(6,7)26-25-30-44(39,40)41/h8-31H2,1-7H3
InChIKeyHTGYQCLCFIMKPA-UHFFFAOYSA-N
MW648.00 g/mol
LogP8.18
Rot. Bonds29

About 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate

3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 123724541) has the molecular formula C35H69NO7S and a molecular weight of 648.00 g/mol. Its IUPAC name is 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID123724541
Molecular FormulaC35H69NO7S
Molecular Weight648.00 g/mol
Exact Mass647.48
IUPAC Name3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C35H69NO7S/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-42-32(37)34(3,4)31-35(5,9-2)33(38)43-29-27-36(6,7)26-25-30-44(39,40)41/h8-31H2,1-7H3
InChIKeyHTGYQCLCFIMKPA-UHFFFAOYSA-N
XLogP8.18
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.00
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate 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-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate
CID 123819619
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 20759324
dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
CID 90180350
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate (CID 123724541) is 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is HTGYQCLCFIMKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO7S/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-42-32(37)34(3,4)31-35(5,9-2)33(38)43-29-27-36(6,7)26-25-30-44(39,40)41/h8-31H2,1-7H3.
What are the key properties of 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate?
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 648.00 g/mol, XLogP of 8.18, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 123724541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).