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

C32H60NO2S+ — CID 54195255

IUPAC3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1
InChIInChI=1S/C32H60NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-31-27-32(35-28-31)29-34-25-21-18-15-17-20-23-33-24-26-36-30-33/h24,26,30-32H,2-23,25,27-29H2,1H3/q+1/t31-,32+/m1/s1
InChIKeyPLIRDXUNSOJWIJ-ZWXJPIIXSA-N
MW522.90 g/mol
LogP9.67
Rot. Bonds26

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

3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium (PubChem CID 54195255) has the molecular formula C32H60NO2S+ and a molecular weight of 522.90 g/mol. Its IUPAC name is 3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
PubChem CID54195255
Molecular FormulaC32H60NO2S+
Molecular Weight522.90 g/mol
Exact Mass522.43
IUPAC Name3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1
InChIInChI=1S/C32H60NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-31-27-32(35-28-31)29-34-25-21-18-15-17-20-23-33-24-26-36-30-33/h24,26,30-32H,2-23,25,27-29H2,1H3/q+1/t31-,32+/m1/s1
InChIKeyPLIRDXUNSOJWIJ-ZWXJPIIXSA-N
XLogP9.67
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 59.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium?
The IUPAC name of 3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium (CID 54195255) is 3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium.
What is the SMILES notation for 3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium?
The canonical SMILES for 3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium is CCCCCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1.
What is the InChIKey of 3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium?
The InChIKey is PLIRDXUNSOJWIJ-ZWXJPIIXSA-N. The full InChI is InChI=1S/C32H60NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-31-27-32(35-28-31)29-34-25-21-18-15-17-20-23-33-24-26-36-30-33/h24,26,30-32H,2-23,25,27-29H2,1H3/q+1/t31-,32+/m1/s1.
What are the key properties of 3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium?
3-[7-[[(2S,4R)-4-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium has a molecular weight of 522.90 g/mol, XLogP of 9.67, 26 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-heptadecyloxolan-2-yl]methoxy]heptyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 54195255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).