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

C35H51BrN2O3S — CID 14966435

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

2-(4-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 14966435) has the molecular formula C35H51BrN2O3S and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-(4-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: 2-(4-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 14966435
• Molecular Formula: C35H51BrN2O3S
• Molecular Weight: 659.78 g/mol
• Exact Mass: 658.28
• IUPAC Name: 2-(4-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2C[n+]2csc(C)c2)cc1.[Br-]
• InChI: InChI=1S/C35H50N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-39-32-21-23-33(24-22-32)40-28-35(38)36-34-20-17-16-19-31(34)27-37-26-30(2)41-29-37;/h16-17,19-24,26,29H,3-15,18,25,27-28H2,1-2H3;1H
• InChIKey: KPOCQXAYLHTCML-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	6.27
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-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of 2-(4-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 14966435) is 2-(4-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

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

The canonical SMILES for 2-(4-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2C[n+]2csc(C)c2)cc1.[Br-].

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

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

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

2-(4-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 659.78 g/mol, XLogP of 6.27, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hexadecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 14966435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).