azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate

C28H61NO5S — CID 141017859

IUPACazanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CC(C)O)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C28H58O5S.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-28(26-27(3)29,33-34(30,31)32)25-23-21-19-17-15-13-11-9-7-5-2;/h27,29H,4-26H2,1-3H3,(H,30,31,32);1H3
InChIKeyRDOJEOPFZLUGTJ-UHFFFAOYSA-N
MW523.87 g/mol
LogP8.97
Rot. Bonds26

About azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate

azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate (PubChem CID 141017859) has the molecular formula C28H61NO5S and a molecular weight of 523.87 g/mol. Its IUPAC name is azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate.

Molecular Properties

Compound Nameazanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate
PubChem CID141017859
Molecular FormulaC28H61NO5S
Molecular Weight523.87 g/mol
Exact Mass523.43
IUPAC Nameazanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CC(C)O)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C28H58O5S.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-28(26-27(3)29,33-34(30,31)32)25-23-21-19-17-15-13-11-9-7-5-2;/h27,29H,4-26H2,1-3H3,(H,30,31,32);1H3
InChIKeyRDOJEOPFZLUGTJ-UHFFFAOYSA-N
XLogP8.97
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.87
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate 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

13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate
CID 141017860
19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate
CID 141017866
azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate
CID 141105917
1-(13-decylhexacosan-13-yloxy)propan-2-ol
CID 118040395
4,4-dimethyldecan-2-ol
CID 19931322
azanium dodecan-2-yl sulfate
CID 141333110
sodium 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755
3-methyldecyl sulfate
CID 24796516
azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate
CID 141106685
13-dodecylpentacosan-13-yl acetate
CID 57064481
9-octyloctadecan-9-yl acetate
CID 87256953
heptane;propan-2-ol;sulfuric acid
CID 87329461

Frequently Asked Questions

What is the IUPAC name of azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate?
The IUPAC name of azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate (CID 141017859) is azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate.
What is the SMILES notation for azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate?
The canonical SMILES for azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate is CCCCCCCCCCCCC(CCCCCCCCCCCC)(CC(C)O)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate?
The InChIKey is RDOJEOPFZLUGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O5S.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-28(26-27(3)29,33-34(30,31)32)25-23-21-19-17-15-13-11-9-7-5-2;/h27,29H,4-26H2,1-3H3,(H,30,31,32);1H3.
What are the key properties of azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate?
azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate has a molecular weight of 523.87 g/mol, XLogP of 8.97, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate is sourced from PubChem (CID 141017859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).