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

C37H55BrN2O2S — CID 19925392

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

2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 19925392) has the molecular formula C37H55BrN2O2S and a molecular weight of 671.83 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 19925392
• Molecular Formula: C37H55BrN2O2S
• Molecular Weight: 671.83 g/mol
• Exact Mass: 670.32
• IUPAC Name: 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1CC(=O)Nc1ccccc1C[n+]1csc(C)c1.[Br-]
• InChI: InChI=1S/C37H54N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-41-35-26-33(37(3,4)5)23-22-31(35)25-36(40)38-34-21-18-17-20-32(34)28-39-27-30(2)42-29-39;/h17-18,20-23,26-27,29H,6-16,19,24-25,28H2,1-5H3;1H
• InChIKey: JPPFJZSINYNSAZ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.83
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 19925392) is 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

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

The canonical SMILES for 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1CC(=O)Nc1ccccc1C[n+]1csc(C)c1.[Br-].

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

The InChIKey is JPPFJZSINYNSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-41-35-26-33(37(3,4)5)23-22-31(35)25-36(40)38-34-21-18-17-20-32(34)28-39-27-30(2)42-29-39;/h17-18,20-23,26-27,29H,6-16,19,24-25,28H2,1-5H3;1H.

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

2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 671.83 g/mol, XLogP of 6.95, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 19925392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).