2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

C35H51BrN2O3S — CID 19923647

About 2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide

2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 19923647) has the molecular formula C35H51BrN2O3S and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 19923647
• Molecular Formula: C35H51BrN2O3S
• Molecular Weight: 659.78 g/mol
• Exact Mass: 658.28
• IUPAC Name: 2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCOc1cc(OCC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)ccc1C(C)(C)C.[Br-]
• InChI: InChI=1S/C35H50N2O3S.BrH/c1-6-7-8-9-10-11-12-13-14-15-21-39-33-23-31(19-20-32(33)35(3,4)5)40-26-34(38)36-30-18-16-17-29(22-30)25-37-24-28(2)41-27-37;/h16-20,22-24,27H,6-15,21,25-26H2,1-5H3;1H
• InChIKey: GDMCMFYPDYRTTQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	6.01
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-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of 2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 19923647) is 2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

What is the SMILES notation for 2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The canonical SMILES for 2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCOc1cc(OCC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)ccc1C(C)(C)C.[Br-].

What is the InChIKey of 2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The InChIKey is GDMCMFYPDYRTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3S.BrH/c1-6-7-8-9-10-11-12-13-14-15-21-39-33-23-31(19-20-32(33)35(3,4)5)40-26-34(38)36-30-18-16-17-29(22-30)25-37-24-28(2)41-27-37;/h16-20,22-24,27H,6-15,21,25-26H2,1-5H3;1H.

What are the key properties of 2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

2-(4-tert-butyl-3-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 659.78 g/mol, XLogP of 6.01, 18 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-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 19923647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).