2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide

C18H34BrNOS — CID 11257855

IUPAC2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide
SMILESCCCCCCCCCCCC[n+]1csc(CCO)c1C.[Br-]
InChIInChI=1S/C18H34NOS.BrH/c1-3-4-5-6-7-8-9-10-11-12-14-19-16-21-18(13-15-20)17(19)2;/h16,20H,3-15H2,1-2H3;1H/q+1;/p-1
InChIKeyVGYJHKSPKICWHE-UHFFFAOYSA-M
MW392.45 g/mol
LogP1.80
Rot. Bonds13

About 2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide

2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide (PubChem CID 11257855) has the molecular formula C18H34BrNOS and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide.

Molecular Properties

Compound Name2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide
PubChem CID11257855
Molecular FormulaC18H34BrNOS
Molecular Weight392.45 g/mol
Exact Mass391.15
IUPAC Name2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide
SMILESCCCCCCCCCCCC[n+]1csc(CCO)c1C.[Br-]
InChIInChI=1S/C18H34NOS.BrH/c1-3-4-5-6-7-8-9-10-11-12-14-19-16-21-18(13-15-20)17(19)2;/h16,20H,3-15H2,1-2H3;1H/q+1;/p-1
InChIKeyVGYJHKSPKICWHE-UHFFFAOYSA-M
XLogP1.80
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide?
The IUPAC name of 2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide (CID 11257855) is 2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide.
What is the SMILES notation for 2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide?
The canonical SMILES for 2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide is CCCCCCCCCCCC[n+]1csc(CCO)c1C.[Br-].
What is the InChIKey of 2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide?
The InChIKey is VGYJHKSPKICWHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34NOS.BrH/c1-3-4-5-6-7-8-9-10-11-12-14-19-16-21-18(13-15-20)17(19)2;/h16,20H,3-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide?
2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide has a molecular weight of 392.45 g/mol, XLogP of 1.80, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethanol bromide is sourced from PubChem (CID 11257855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).