3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide

C23H44INO2S — CID 19965961

IUPAC3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide
SMILESCCCCCCCCCCCCCCCCOCC(C[n+]1ccsc1)OC.[I-]
InChIInChI=1S/C23H44NO2S.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;/h17,19,22-23H,3-16,18,20-21H2,1-2H3;1H/q+1;/p-1
InChIKeyHXESGAURQHGWJL-UHFFFAOYSA-M
MW525.58 g/mol
LogP3.55
Rot. Bonds20

About 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide

3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide (PubChem CID 19965961) has the molecular formula C23H44INO2S and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide
PubChem CID19965961
Molecular FormulaC23H44INO2S
Molecular Weight525.58 g/mol
Exact Mass525.21
IUPAC Name3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide
SMILESCCCCCCCCCCCCCCCCOCC(C[n+]1ccsc1)OC.[I-]
InChIInChI=1S/C23H44NO2S.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;/h17,19,22-23H,3-16,18,20-21H2,1-2H3;1H/q+1;/p-1
InChIKeyHXESGAURQHGWJL-UHFFFAOYSA-M
XLogP3.55
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
CID 70484290
3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium
CID 14498254
3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide
CID 19965713
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906
3-hexadecoxy-2-methoxypropan-1-amine
CID 14992264
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
3-octadecyl-1,3-thiazol-3-ium
CID 18183990
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate
CID 10256928
3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride
CID 67913554
1-(2-methylpropoxy)tridecane
CID 91526471

Frequently Asked Questions

What is the IUPAC name of 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide?
The IUPAC name of 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide (CID 19965961) is 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide is CCCCCCCCCCCCCCCCOCC(C[n+]1ccsc1)OC.[I-].
What is the InChIKey of 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide?
The InChIKey is HXESGAURQHGWJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H44NO2S.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;/h17,19,22-23H,3-16,18,20-21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide?
3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide has a molecular weight of 525.58 g/mol, XLogP of 3.55, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 19965961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).