3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide

C23H46INO2S — CID 173329974

IUPAC3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC.I
InChIInChI=1S/C23H45NO2S.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-21-23(25-2)20-24-17-19-27-22-24;/h17,19,23H,3-16,18,20-22H2,1-2H3;1H
InChIKeyBBVSJWWWCVFXDS-UHFFFAOYSA-N
MW527.60 g/mol
LogP7.59
Rot. Bonds20

About 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide

3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide (PubChem CID 173329974) has the molecular formula C23H46INO2S and a molecular weight of 527.60 g/mol. Its IUPAC name is 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide.

Molecular Properties

Compound Name3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide
PubChem CID173329974
Molecular FormulaC23H46INO2S
Molecular Weight527.60 g/mol
Exact Mass527.23
IUPAC Name3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide
SMILESCCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC.I
InChIInChI=1S/C23H45NO2S.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-21-23(25-2)20-24-17-19-27-22-24;/h17,19,23H,3-16,18,20-22H2,1-2H3;1H
InChIKeyBBVSJWWWCVFXDS-UHFFFAOYSA-N
XLogP7.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 57.59
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide?
The IUPAC name of 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide (CID 173329974) is 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide.
What is the SMILES notation for 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide?
The canonical SMILES for 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide is CCCCCCCCCCCCCCCCOCC(CN1C=CSC1)OC.I.
What is the InChIKey of 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide?
The InChIKey is BBVSJWWWCVFXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO2S.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-21-23(25-2)20-24-17-19-27-22-24;/h17,19,23H,3-16,18,20-22H2,1-2H3;1H.
What are the key properties of 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide?
3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide has a molecular weight of 527.60 g/mol, XLogP of 7.59, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexadecoxy-2-methoxypropyl)-2H-1,3-thiazole;hydroiodide is sourced from PubChem (CID 173329974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).