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

C17H25N2OS+ — CID 2725177

IUPAC3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine
SMILESCOCCC[n+]1c(C)csc1Nc1c(C)cc(C)cc1C
InChIInChI=1S/C17H24N2OS/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/p+1
InChIKeyNIYQVPHEQHDRNF-UHFFFAOYSA-O
MW305.47 g/mol
LogP4.05
Rot. Bonds6

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

3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine (PubChem CID 2725177) has the molecular formula C17H25N2OS+ and a molecular weight of 305.47 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine
PubChem CID2725177
Molecular FormulaC17H25N2OS+
Molecular Weight305.47 g/mol
Exact Mass305.17
IUPAC Name3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine
SMILESCOCCC[n+]1c(C)csc1Nc1c(C)cc(C)cc1C
InChIInChI=1S/C17H24N2OS/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/p+1
InChIKeyNIYQVPHEQHDRNF-UHFFFAOYSA-O
XLogP4.05
TPSA25.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.05
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': '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?
The IUPAC name of 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine (CID 2725177) is 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine is COCCC[n+]1c(C)csc1Nc1c(C)cc(C)cc1C.
What is the InChIKey of 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine?
The InChIKey is NIYQVPHEQHDRNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2OS/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/p+1.
What are the key properties of 3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine?
3-(3-methoxypropyl)-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine has a molecular weight of 305.47 g/mol, XLogP of 4.05, 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 is sourced from PubChem (CID 2725177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).