3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide

C22H42BrNOS — CID 19965713

IUPAC3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCOC(C)C[n+]1ccsc1.[Br-]
InChIInChI=1S/C22H42NOS.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-22(2)20-23-17-19-25-21-23;/h17,19,21-22H,3-16,18,20H2,1-2H3;1H/q+1;/p-1
InChIKeyYKRZUGJNZUASKJ-UHFFFAOYSA-M
MW448.56 g/mol
LogP3.93
Rot. Bonds18

About 3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide

3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide (PubChem CID 19965713) has the molecular formula C22H42BrNOS and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide
PubChem CID19965713
Molecular FormulaC22H42BrNOS
Molecular Weight448.56 g/mol
Exact Mass447.22
IUPAC Name3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCOC(C)C[n+]1ccsc1.[Br-]
InChIInChI=1S/C22H42NOS.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-22(2)20-23-17-19-25-21-23;/h17,19,21-22H,3-16,18,20H2,1-2H3;1H/q+1;/p-1
InChIKeyYKRZUGJNZUASKJ-UHFFFAOYSA-M
XLogP3.93
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
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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Related Compounds

3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide
CID 19965961
3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
CID 70484290
1-nonan-2-yloxyoctadecane
CID 88815684
1-hexan-2-yloxydecane
CID 57029724
1-octan-2-yloxydecane
CID 86220707
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
1-(4-methylpentan-2-yloxy)dodecane
CID 15431041
N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine
CID 10101449
1-(2-hexoxypropoxy)hexane
CID 71353992
methane;2-octadecoxypropan-1-ol
CID 178185801
N-(2-hexoxypropyl)butan-1-amine
CID 62599346

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide?
The IUPAC name of 3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide (CID 19965713) is 3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide?
The canonical SMILES for 3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide is CCCCCCCCCCCCCCCCOC(C)C[n+]1ccsc1.[Br-].
What is the InChIKey of 3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide?
The InChIKey is YKRZUGJNZUASKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42NOS.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-22(2)20-23-17-19-25-21-23;/h17,19,21-22H,3-16,18,20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide?
3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide has a molecular weight of 448.56 g/mol, XLogP of 3.93, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 19965713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).