3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium

C31H58NO2S+ — CID 54059373

IUPAC3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1
InChIInChI=1S/C31H58NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-30-26-31(34-27-30)28-33-24-20-17-14-16-19-22-32-23-25-35-29-32/h23,25,29-31H,2-22,24,26-28H2,1H3/q+1/t30-,31+/m1/s1
InChIKeyLYOKDIFTAATQLG-JSOSNVBQSA-N
MW508.88 g/mol
LogP9.28
Rot. Bonds25

About 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium

3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium (PubChem CID 54059373) has the molecular formula C31H58NO2S+ and a molecular weight of 508.88 g/mol. Its IUPAC name is 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
PubChem CID54059373
Molecular FormulaC31H58NO2S+
Molecular Weight508.88 g/mol
Exact Mass508.42
IUPAC Name3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1
InChIInChI=1S/C31H58NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-30-26-31(34-27-30)28-33-24-20-17-14-16-19-22-32-23-25-35-29-32/h23,25,29-31H,2-22,24,26-28H2,1H3/q+1/t30-,31+/m1/s1
InChIKeyLYOKDIFTAATQLG-JSOSNVBQSA-N
XLogP9.28
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.88
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium with MolForge

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Related Compounds

3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 54195255
[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 54133395
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
2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane
CID 57195550
3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 14785909
[5-(octadecoxymethyl)oxolan-3-yl]methanol
CID 14785862
3-octadecyl-1,3-thiazol-3-ium
CID 18183990
3-dodecyl-1,3-thiazol-3-ium
CID 4247499
1-[6-[[(2R,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]hexyl]pyridin-1-ium
CID 88527875
1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium
CID 88529103
[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate
CID 88527928

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium?
The IUPAC name of 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium (CID 54059373) is 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium.
What is the SMILES notation for 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium?
The canonical SMILES for 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium is CCCCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1.
What is the InChIKey of 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium?
The InChIKey is LYOKDIFTAATQLG-JSOSNVBQSA-N. The full InChI is InChI=1S/C31H58NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-30-26-31(34-27-30)28-33-24-20-17-14-16-19-22-32-23-25-35-29-32/h23,25,29-31H,2-22,24,26-28H2,1H3/q+1/t30-,31+/m1/s1.
What are the key properties of 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium?
3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium has a molecular weight of 508.88 g/mol, XLogP of 9.28, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[(2S,4R)-4-hexadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 54059373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).