6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid

C36H68N2O8S2 — CID 54374245

IUPAC6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCCCOCCCCCCS(=O)(=O)O)Oc1ncccn1
InChIInChI=1S/C36H68N2O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-45-33-35(46-36-37-26-25-27-38-36)34-47(39,40)31-23-19-22-29-44-28-20-17-18-24-32-48(41,42)43/h25-27,35H,2-24,28-34H2,1H3,(H,41,42,43)
InChIKeyUVJATLCLHMGXAX-UHFFFAOYSA-N
MW721.08 g/mol
LogP8.55
Rot. Bonds36

About 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid

6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid (PubChem CID 54374245) has the molecular formula C36H68N2O8S2 and a molecular weight of 721.08 g/mol. Its IUPAC name is 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid.

Molecular Properties

Compound Name6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid
PubChem CID54374245
Molecular FormulaC36H68N2O8S2
Molecular Weight721.08 g/mol
Exact Mass720.44
IUPAC Name6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCCCOCCCCCCS(=O)(=O)O)Oc1ncccn1
InChIInChI=1S/C36H68N2O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-45-33-35(46-36-37-26-25-27-38-36)34-47(39,40)31-23-19-22-29-44-28-20-17-18-24-32-48(41,42)43/h25-27,35H,2-24,28-34H2,1H3,(H,41,42,43)
InChIKeyUVJATLCLHMGXAX-UHFFFAOYSA-N
XLogP8.55
TPSA141.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.08
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid 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

trimethyl-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]azanium chloride
CID 67913582
2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole
CID 67913546
2-[3-[3-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpropoxy]propyl]-1,3-thiazole;hydrochloride
CID 173370182
3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride
CID 67913554
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
1-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropoxy)ethoxy]ethyl]pyridin-1-ium-3-carboxylic acid
CID 15058564
CID 6331016
CID 6331016
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium chloride
CID 19901102
trimethyl-[2-[2-(4-octadecoxy-3-pyrimidin-2-yloxybutyl)sulfinylethoxy]ethyl]azanium chloride
CID 19901081
trimethyl-[2-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfinylethoxy]ethoxy]ethyl]azanium
CID 19901103
trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride
CID 67913553

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid?
The IUPAC name of 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid (CID 54374245) is 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid.
What is the SMILES notation for 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid?
The canonical SMILES for 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCOCC(CS(=O)(=O)CCCCCOCCCCCCS(=O)(=O)O)Oc1ncccn1.
What is the InChIKey of 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid?
The InChIKey is UVJATLCLHMGXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N2O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-45-33-35(46-36-37-26-25-27-38-36)34-47(39,40)31-23-19-22-29-44-28-20-17-18-24-32-48(41,42)43/h25-27,35H,2-24,28-34H2,1H3,(H,41,42,43).
What are the key properties of 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid?
6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid has a molecular weight of 721.08 g/mol, XLogP of 8.55, 36 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylpentoxy]hexane-1-sulfonic acid is sourced from PubChem (CID 54374245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).