3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide

C25H50BrNOS — CID 173410727

IUPAC3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCOCCCCN1C=CSC1
InChIInChI=1S/C25H49NOS.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-27-23-19-17-20-26-21-24-28-25-26;/h21,24H,2-20,22-23,25H2,1H3;1H
InChIKeyKZAKVDGZWRUMIV-UHFFFAOYSA-N
MW492.65 g/mol
LogP9.10
Rot. Bonds22

About 3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide

3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide (PubChem CID 173410727) has the molecular formula C25H50BrNOS and a molecular weight of 492.65 g/mol. Its IUPAC name is 3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide
PubChem CID173410727
Molecular FormulaC25H50BrNOS
Molecular Weight492.65 g/mol
Exact Mass491.28
IUPAC Name3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCOCCCCN1C=CSC1
InChIInChI=1S/C25H49NOS.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-27-23-19-17-20-26-21-24-28-25-26;/h21,24H,2-20,22-23,25H2,1H3;1H
InChIKeyKZAKVDGZWRUMIV-UHFFFAOYSA-N
XLogP9.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide?
The IUPAC name of 3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide (CID 173410727) is 3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide.
What is the SMILES notation for 3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide?
The canonical SMILES for 3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide is Br.CCCCCCCCCCCCCCCCCCOCCCCN1C=CSC1.
What is the InChIKey of 3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide?
The InChIKey is KZAKVDGZWRUMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NOS.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-27-23-19-17-20-26-21-24-28-25-26;/h21,24H,2-20,22-23,25H2,1H3;1H.
What are the key properties of 3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide?
3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide has a molecular weight of 492.65 g/mol, XLogP of 9.10, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octadecoxybutyl)-2H-1,3-thiazole;hydrobromide is sourced from PubChem (CID 173410727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).