3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide

C17H25IN2OS — CID 2725176

IUPAC3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide
SMILESCOCCC[n+]1c(C)csc1Nc1c(C)cc(C)cc1C.[I-]
InChIInChI=1S/C17H24N2OS.HI/c1-12-9-13(2)16(14(3)10-12)18-17-19(7-6-8-20-5)15(4)11-21-17;/h9-11H,6-8H2,1-5H3;1H
InChIKeyIMRVYOLIBNVTRL-UHFFFAOYSA-N
MW432.37 g/mol
LogP1.05
Rot. Bonds6

About 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide

3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide (PubChem CID 2725176) has the molecular formula C17H25IN2OS and a molecular weight of 432.37 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide.

Molecular Properties

Compound Name3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide
PubChem CID2725176
Molecular FormulaC17H25IN2OS
Molecular Weight432.37 g/mol
Exact Mass432.07
IUPAC Name3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide
SMILESCOCCC[n+]1c(C)csc1Nc1c(C)cc(C)cc1C.[I-]
InChIInChI=1S/C17H24N2OS.HI/c1-12-9-13(2)16(14(3)10-12)18-17-19(7-6-8-20-5)15(4)11-21-17;/h9-11H,6-8H2,1-5H3;1H
InChIKeyIMRVYOLIBNVTRL-UHFFFAOYSA-N
XLogP1.05
TPSA25.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_D(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide?
The IUPAC name of 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide (CID 2725176) is 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide.
What is the SMILES notation for 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide?
The canonical SMILES for 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide is COCCC[n+]1c(C)csc1Nc1c(C)cc(C)cc1C.[I-].
What is the InChIKey of 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide?
The InChIKey is IMRVYOLIBNVTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS.HI/c1-12-9-13(2)16(14(3)10-12)18-17-19(7-6-8-20-5)15(4)11-21-17;/h9-11H,6-8H2,1-5H3;1H.
What are the key properties of 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide?
3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide has a molecular weight of 432.37 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine iodide is sourced from PubChem (CID 2725176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).