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

C34H49BrN2O2S — CID 173349070

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

N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide (PubChem CID 173349070) has the molecular formula C34H49BrN2O2S and a molecular weight of 629.75 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
• PubChem CID: 173349070
• Molecular Formula: C34H49BrN2O2S
• Molecular Weight: 629.75 g/mol
• Exact Mass: 628.27
• IUPAC Name: N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(Cc3[nH+]cc(C)s3)c2)cc1.[Br-]
• InChI: InChI=1S/C34H48N2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-38-33-21-19-30(20-22-33)27-36(29(3)37)32-18-16-17-31(24-32)25-34-35-26-28(2)39-34;/h16-22,24,26H,4-15,23,25,27H2,1-3H3;1H
• InChIKey: DTVKTLGKMVJIME-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 43.68 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide (CID 173349070) is N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide.

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

The canonical SMILES for N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2cccc(Cc3[nH+]cc(C)s3)c2)cc1.[Br-].

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

The InChIKey is DTVKTLGKMVJIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-38-33-21-19-30(20-22-33)27-36(29(3)37)32-18-16-17-31(24-32)25-34-35-26-28(2)39-34;/h16-22,24,26H,4-15,23,25,27H2,1-3H3;1H.

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

N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide has a molecular weight of 629.75 g/mol, XLogP of 6.10, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide is sourced from PubChem (CID 173349070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).