[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide

C24H46INO3S — CID 173387560

IUPAC[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide
SMILESCCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC(C)=O.I
InChIInChI=1S/C24H45NO3S.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-21-24(28-23(2)26)20-25-17-19-29-22-25;/h17,19,24H,3-16,18,20-22H2,1-2H3;1H
InChIKeyLDMYUCWLYLNJCS-UHFFFAOYSA-N
MW555.61 g/mol
LogP7.51
Rot. Bonds20

About [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide

[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide (PubChem CID 173387560) has the molecular formula C24H46INO3S and a molecular weight of 555.61 g/mol. Its IUPAC name is [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide.

Molecular Properties

Compound Name[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide
PubChem CID173387560
Molecular FormulaC24H46INO3S
Molecular Weight555.61 g/mol
Exact Mass555.22
IUPAC Name[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide
SMILESCCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC(C)=O.I
InChIInChI=1S/C24H45NO3S.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-21-24(28-23(2)26)20-25-17-19-29-22-25;/h17,19,24H,3-16,18,20-22H2,1-2H3;1H
InChIKeyLDMYUCWLYLNJCS-UHFFFAOYSA-N
XLogP7.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate
CID 57049137
3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole
CID 57075690
(2-methoxycarbonyloxy-3-octadecoxypropyl) 2-(2H-1,3-thiazol-3-yl)ethyl carbonate
CID 57155195
1-octadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-ol;hydroiodide
CID 173329942
3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide
CID 173329974
[(2S)-2-methoxycarbonyloxy-3-octadecoxypropyl] 2-(2H-1,3-thiazol-3-yl)ethyl carbonate
CID 173363674

Frequently Asked Questions

What is the IUPAC name of [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide?
The IUPAC name of [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide (CID 173387560) is [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide.
What is the SMILES notation for [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide?
The canonical SMILES for [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide is CCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC(C)=O.I.
What is the InChIKey of [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide?
The InChIKey is LDMYUCWLYLNJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO3S.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-21-24(28-23(2)26)20-25-17-19-29-22-25;/h17,19,24H,3-16,18,20-22H2,1-2H3;1H.
What are the key properties of [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide?
[1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide has a molecular weight of 555.61 g/mol, XLogP of 7.51, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadecoxy-3-(2H-1,3-thiazol-3-yl)propan-2-yl] acetate;hydroiodide is sourced from PubChem (CID 173387560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).