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

C38H57BrN2O2S — CID 11765172

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

N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 11765172) has the molecular formula C38H57BrN2O2S and a molecular weight of 685.86 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 11765172
• Molecular Formula: C38H57BrN2O2S
• Molecular Weight: 685.86 g/mol
• Exact Mass: 684.33
• IUPAC Name: N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1C(C)(C)C.[Br-]
• InChI: InChI=1S/C38H57N2O2S.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-24-42-37-23-22-34(26-36(37)38(4,5)6)29-40(32(3)41)35-21-19-20-33(25-35)28-39-27-31(2)43-30-39;/h19-23,25-27,30H,7-18,24,28-29H2,1-6H3;1H/q+1;/p-1
• InChIKey: ODZSFIJELLAKRT-UHFFFAOYSA-M
• XLogP: 7.33
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
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 N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 11765172) is N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

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

The canonical SMILES for N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1C(C)(C)C.[Br-].

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

The InChIKey is ODZSFIJELLAKRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H57N2O2S.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-24-42-37-23-22-34(26-36(37)38(4,5)6)29-40(32(3)41)35-21-19-20-33(25-35)28-39-27-31(2)43-30-39;/h19-23,25-27,30H,7-18,24,28-29H2,1-6H3;1H/q+1;/p-1.

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

N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 685.86 g/mol, XLogP of 7.33, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 11765172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).