3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide

C22H44BrNOS — CID 173329970

IUPAC3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOCC(C)N1C=CSC1
InChIInChI=1S/C22H43NOS.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20-22(2)23-17-19-25-21-23;/h17,19,22H,3-16,18,20-21H2,1-2H3;1H
InChIKeyGIKAEHNORWEUPS-UHFFFAOYSA-N
MW450.57 g/mol
LogP7.93
Rot. Bonds18

About 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide

3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide (PubChem CID 173329970) has the molecular formula C22H44BrNOS and a molecular weight of 450.57 g/mol. Its IUPAC name is 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide
PubChem CID173329970
Molecular FormulaC22H44BrNOS
Molecular Weight450.57 g/mol
Exact Mass449.23
IUPAC Name3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOCC(C)N1C=CSC1
InChIInChI=1S/C22H43NOS.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20-22(2)23-17-19-25-21-23;/h17,19,22H,3-16,18,20-21H2,1-2H3;1H
InChIKeyGIKAEHNORWEUPS-UHFFFAOYSA-N
XLogP7.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 57.93
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-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide?
The IUPAC name of 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide (CID 173329970) is 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide.
What is the SMILES notation for 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide?
The canonical SMILES for 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide is Br.CCCCCCCCCCCCCCCCOCC(C)N1C=CSC1.
What is the InChIKey of 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide?
The InChIKey is GIKAEHNORWEUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NOS.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-20-22(2)23-17-19-25-21-23;/h17,19,22H,3-16,18,20-21H2,1-2H3;1H.
What are the key properties of 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide?
3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide has a molecular weight of 450.57 g/mol, XLogP of 7.93, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hexadecoxypropan-2-yl)-2H-1,3-thiazole;hydrobromide is sourced from PubChem (CID 173329970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).