6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium

C21H28OPS3+ — CID 70232268

IUPAC6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium
SMILESOCCCCCC[P+](Cc1cccs1)(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C21H28OPS3/c22-11-3-1-2-4-12-23(16-19-8-5-13-24-19,17-20-9-6-14-25-20)18-21-10-7-15-26-21/h5-10,13-15,22H,1-4,11-12,16-18H2/q+1
InChIKeyFNCCROFEXQITDY-UHFFFAOYSA-N
MW423.63 g/mol
LogP7.34
Rot. Bonds12

About 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium

6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium (PubChem CID 70232268) has the molecular formula C21H28OPS3+ and a molecular weight of 423.63 g/mol. Its IUPAC name is 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium.

Molecular Properties

Compound Name6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium
PubChem CID70232268
Molecular FormulaC21H28OPS3+
Molecular Weight423.63 g/mol
Exact Mass423.10
IUPAC Name6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium
SMILESOCCCCCC[P+](Cc1cccs1)(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C21H28OPS3/c22-11-3-1-2-4-12-23(16-19-8-5-13-24-19,17-20-9-6-14-25-20)18-21-10-7-15-26-21/h5-10,13-15,22H,1-4,11-12,16-18H2/q+1
InChIKeyFNCCROFEXQITDY-UHFFFAOYSA-N
XLogP7.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium 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

10-thiophen-2-yldecan-1-ol
CID 22992199
3-thiophen-2-ylpropan-1-ol
CID 13109866
4-[ethyl(thiophen-2-ylmethyl)amino]butan-1-ol
CID 61437450
4-amino-1-thiophen-2-ylbutan-2-ol
CID 71778098
4-chloro-4-thiophen-2-ylbutan-1-ol
CID 82366969
pentane;2-thiophen-2-ylethanol
CID 70273807
N-(5-hydroxypentyl)-N-methylthiophene-2-carboxamide
CID 107202244
3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol
CID 103786463
2-(2,8-dibromooctyl)thiophene
CID 174815393
1-thiophen-2-yltridecan-2-amine
CID 65428259
2-(5-thiophen-2-ylpentylamino)ethanol
CID 83980456
2-(2-butyloctyl)thiophene
CID 66609412

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium?
The IUPAC name of 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium (CID 70232268) is 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium.
What is the SMILES notation for 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium?
The canonical SMILES for 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium is OCCCCCC[P+](Cc1cccs1)(Cc1cccs1)Cc1cccs1.
What is the InChIKey of 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium?
The InChIKey is FNCCROFEXQITDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28OPS3/c22-11-3-1-2-4-12-23(16-19-8-5-13-24-19,17-20-9-6-14-25-20)18-21-10-7-15-26-21/h5-10,13-15,22H,1-4,11-12,16-18H2/q+1.
What are the key properties of 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium?
6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium has a molecular weight of 423.63 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl-tris(thiophen-2-ylmethyl)phosphanium is sourced from PubChem (CID 70232268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).