3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium

C30H58NO3S+ — CID 70484290

IUPAC3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCCC[n+]1ccsc1)OCC
InChIInChI=1S/C30H58NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-24-32-27-30(34-4-2)28-33-25-21-18-16-19-22-31-23-26-35-29-31/h23,26,29-30H,3-22,24-25,27-28H2,1-2H3/q+1
InChIKeyZTYOMUTZBZYJOP-UHFFFAOYSA-N
MW512.87 g/mol
LogP8.52
Rot. Bonds28

About 3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium

3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium (PubChem CID 70484290) has the molecular formula C30H58NO3S+ and a molecular weight of 512.87 g/mol. Its IUPAC name is 3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
PubChem CID70484290
Molecular FormulaC30H58NO3S+
Molecular Weight512.87 g/mol
Exact Mass512.41
IUPAC Name3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCCC[n+]1ccsc1)OCC
InChIInChI=1S/C30H58NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-24-32-27-30(34-4-2)28-33-25-21-18-16-19-22-31-23-26-35-29-31/h23,26,29-30H,3-22,24-25,27-28H2,1-2H3/q+1
InChIKeyZTYOMUTZBZYJOP-UHFFFAOYSA-N
XLogP8.52
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.87
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-dodecyl-1,3-thiazol-3-ium
CID 4247499
3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide
CID 19965961
3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium
CID 14498254
(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743830
3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide
CID 19965713
3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride
CID 67913554
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
3-[5-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]pentyl]-1,3-thiazol-3-ium
CID 19983307
3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 88528061
(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate
CID 10256928
3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 54059373

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium?
The IUPAC name of 3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium (CID 70484290) is 3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium.
What is the SMILES notation for 3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium?
The canonical SMILES for 3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium is CCCCCCCCCCCCCCCCOCC(COCCCCCC[n+]1ccsc1)OCC.
What is the InChIKey of 3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium?
The InChIKey is ZTYOMUTZBZYJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-24-32-27-30(34-4-2)28-33-25-21-18-16-19-22-31-23-26-35-29-31/h23,26,29-30H,3-22,24-25,27-28H2,1-2H3/q+1.
What are the key properties of 3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium?
3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium has a molecular weight of 512.87 g/mol, XLogP of 8.52, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 70484290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).