2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

C37H55BrN2O3S — CID 19925322

About 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 19925322) has the molecular formula C37H55BrN2O3S and a molecular weight of 687.83 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 19925322
• Molecular Formula: C37H55BrN2O3S
• Molecular Weight: 687.83 g/mol
• Exact Mass: 686.31
• IUPAC Name: 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1cc(OCC(=O)Nc2cccc(C[n+]3ccsc3C)c2)ccc1C(C)(C)C.[Br-]
• InChI: InChI=1S/C37H54N2O3S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-41-35-27-33(21-22-34(35)37(3,4)5)42-29-36(40)38-32-20-18-19-31(26-32)28-39-23-25-43-30(39)2;/h18-23,25-27H,6-17,24,28-29H2,1-5H3;1H
• InChIKey: QWWSRQNBYOXIMM-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 19925322) is 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

What is the SMILES notation for 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The canonical SMILES for 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1cc(OCC(=O)Nc2cccc(C[n+]3ccsc3C)c2)ccc1C(C)(C)C.[Br-].

What is the InChIKey of 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The InChIKey is QWWSRQNBYOXIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O3S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-41-35-27-33(21-22-34(35)37(3,4)5)42-29-36(40)38-32-20-18-19-31(26-32)28-39-23-25-43-30(39)2;/h18-23,25-27H,6-17,24,28-29H2,1-5H3;1H.

What are the key properties of 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 687.83 g/mol, XLogP of 6.79, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 19925322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).