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

C35H51BrN2O2S — CID 10077931

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

2-(4-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 10077931) has the molecular formula C35H51BrN2O2S and a molecular weight of 643.78 g/mol. Its IUPAC name is 2-(4-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: 2-(4-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 10077931
• Molecular Formula: C35H51BrN2O2S
• Molecular Weight: 643.78 g/mol
• Exact Mass: 642.29
• IUPAC Name: 2-(4-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
• InChI: InChI=1S/C35H50N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-39-34-22-20-31(21-23-34)26-35(38)36-33-19-17-18-32(25-33)28-37-27-30(2)40-29-37;/h17-23,25,27,29H,3-16,24,26,28H2,1-2H3;1H
• InChIKey: FPJJKSQHWZPVEF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	6.44
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-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of 2-(4-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 10077931) is 2-(4-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

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

The canonical SMILES for 2-(4-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-].

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

The InChIKey is FPJJKSQHWZPVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-39-34-22-20-31(21-23-34)26-35(38)36-33-19-17-18-32(25-33)28-37-27-30(2)40-29-37;/h17-23,25,27,29H,3-16,24,26,28H2,1-2H3;1H.

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

2-(4-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 643.78 g/mol, XLogP of 6.44, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hexadecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 10077931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).