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

C19H36BrNOS — CID 11452508

IUPAC3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide
SMILESCCCCCCCCCCCC[n+]1csc(CCOC)c1C.[Br-]
InChIInChI=1S/C19H36NOS.BrH/c1-4-5-6-7-8-9-10-11-12-13-15-20-17-22-19(18(20)2)14-16-21-3;/h17H,4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyQCKGZFNMBSMWQL-UHFFFAOYSA-M
MW406.47 g/mol
LogP2.46
Rot. Bonds14

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

3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide (PubChem CID 11452508) has the molecular formula C19H36BrNOS and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide
PubChem CID11452508
Molecular FormulaC19H36BrNOS
Molecular Weight406.47 g/mol
Exact Mass405.17
IUPAC Name3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide
SMILESCCCCCCCCCCCC[n+]1csc(CCOC)c1C.[Br-]
InChIInChI=1S/C19H36NOS.BrH/c1-4-5-6-7-8-9-10-11-12-13-15-20-17-22-19(18(20)2)14-16-21-3;/h17H,4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyQCKGZFNMBSMWQL-UHFFFAOYSA-M
XLogP2.46
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide?
The IUPAC name of 3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide (CID 11452508) is 3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide?
The canonical SMILES for 3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide is CCCCCCCCCCCC[n+]1csc(CCOC)c1C.[Br-].
What is the InChIKey of 3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide?
The InChIKey is QCKGZFNMBSMWQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H36NOS.BrH/c1-4-5-6-7-8-9-10-11-12-13-15-20-17-22-19(18(20)2)14-16-21-3;/h17H,4-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide?
3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide has a molecular weight of 406.47 g/mol, XLogP of 2.46, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 11452508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).