4,5-didecyl-1,3-thiazol-3-ium bromide

C23H44BrNS — CID 142649037

IUPAC4,5-didecyl-1,3-thiazol-3-ium bromide
SMILESCCCCCCCCCCc1[nH+]csc1CCCCCCCCCC.[Br-]
InChIInChI=1S/C23H43NS.BrH/c1-3-5-7-9-11-13-15-17-19-22-23(25-21-24-22)20-18-16-14-12-10-8-6-4-2;/h21H,3-20H2,1-2H3;1H
InChIKeyIQCBKAXTKOBSOX-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.93
Rot. Bonds18

About 4,5-didecyl-1,3-thiazol-3-ium bromide

4,5-didecyl-1,3-thiazol-3-ium bromide (PubChem CID 142649037) has the molecular formula C23H44BrNS and a molecular weight of 446.58 g/mol. Its IUPAC name is 4,5-didecyl-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name4,5-didecyl-1,3-thiazol-3-ium bromide
PubChem CID142649037
Molecular FormulaC23H44BrNS
Molecular Weight446.58 g/mol
Exact Mass445.24
IUPAC Name4,5-didecyl-1,3-thiazol-3-ium bromide
SMILESCCCCCCCCCCc1[nH+]csc1CCCCCCCCCC.[Br-]
InChIInChI=1S/C23H43NS.BrH/c1-3-5-7-9-11-13-15-17-19-22-23(25-21-24-22)20-18-16-14-12-10-8-6-4-2;/h21H,3-20H2,1-2H3;1H
InChIKeyIQCBKAXTKOBSOX-UHFFFAOYSA-N
XLogP4.93
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-didecyl-1,3-thiazol-3-ium bromide?
The IUPAC name of 4,5-didecyl-1,3-thiazol-3-ium bromide (CID 142649037) is 4,5-didecyl-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 4,5-didecyl-1,3-thiazol-3-ium bromide?
The canonical SMILES for 4,5-didecyl-1,3-thiazol-3-ium bromide is CCCCCCCCCCc1[nH+]csc1CCCCCCCCCC.[Br-].
What is the InChIKey of 4,5-didecyl-1,3-thiazol-3-ium bromide?
The InChIKey is IQCBKAXTKOBSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NS.BrH/c1-3-5-7-9-11-13-15-17-19-22-23(25-21-24-22)20-18-16-14-12-10-8-6-4-2;/h21H,3-20H2,1-2H3;1H.
What are the key properties of 4,5-didecyl-1,3-thiazol-3-ium bromide?
4,5-didecyl-1,3-thiazol-3-ium bromide has a molecular weight of 446.58 g/mol, XLogP of 4.93, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-didecyl-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 142649037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).