3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide

C28H56INO2S — CID 173410739

IUPAC3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCCCCC(CC)OCCCOCCCCN1C=CSC1.I
InChIInChI=1S/C28H55NO2S.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-28(4-2)31-25-19-24-30-23-18-17-21-29-22-26-32-27-29;/h22,26,28H,3-21,23-25,27H2,1-2H3;1H
InChIKeyUMTJJVMOXTYZCG-UHFFFAOYSA-N
MW597.73 g/mol
LogP9.55
Rot. Bonds25

About 3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide

3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide (PubChem CID 173410739) has the molecular formula C28H56INO2S and a molecular weight of 597.73 g/mol. Its IUPAC name is 3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide.

Molecular Properties

Compound Name3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide
PubChem CID173410739
Molecular FormulaC28H56INO2S
Molecular Weight597.73 g/mol
Exact Mass597.31
IUPAC Name3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCCCCC(CC)OCCCOCCCCN1C=CSC1.I
InChIInChI=1S/C28H55NO2S.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-28(4-2)31-25-19-24-30-23-18-17-21-29-22-26-32-27-29;/h22,26,28H,3-21,23-25,27H2,1-2H3;1H
InChIKeyUMTJJVMOXTYZCG-UHFFFAOYSA-N
XLogP9.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tetradecoxybutyl)-2H-1,3-thiazole;hydroiodide
CID 173410750
3-hexadecyl-2H-1,3-thiazole
CID 57301899
1-(4-octoxyhexoxy)nonane
CID 173430678
3,7-didodecoxydodecane
CID 123502949
1,3-didecoxyundecane
CID 142711236
5-butoxy-1-ethoxyheptane
CID 57247506
1-(2-dodecoxydecoxy)dodecane
CID 175347971
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
3-(2-hexadecylsulfanylethyl)-2H-1,3-thiazole;hydroiodide
CID 173329959
[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate
CID 57026638
(2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate
CID 57085569

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide?
The IUPAC name of 3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide (CID 173410739) is 3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide.
What is the SMILES notation for 3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide?
The canonical SMILES for 3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide is CCCCCCCCCCCCCCCC(CC)OCCCOCCCCN1C=CSC1.I.
What is the InChIKey of 3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide?
The InChIKey is UMTJJVMOXTYZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO2S.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-28(4-2)31-25-19-24-30-23-18-17-21-29-22-26-32-27-29;/h22,26,28H,3-21,23-25,27H2,1-2H3;1H.
What are the key properties of 3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide?
3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide has a molecular weight of 597.73 g/mol, XLogP of 9.55, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-octadecan-3-yloxypropoxy)butyl]-2H-1,3-thiazole;hydroiodide is sourced from PubChem (CID 173410739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).