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

C34H49BrN2O3S — CID 19924544

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

2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (PubChem CID 19924544) has the molecular formula C34H49BrN2O3S and a molecular weight of 645.75 g/mol. Its IUPAC name is 2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

Molecular Properties

• Compound Name: 2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• PubChem CID: 19924544
• Molecular Formula: C34H49BrN2O3S
• Molecular Weight: 645.75 g/mol
• Exact Mass: 644.26
• IUPAC Name: 2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCCCOc1ccccc1OCC(=O)Nc1ccc(C[n+]2ccsc2)cc1.[Br-]
• InChI: InChI=1S/C34H48N2O3S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-38-32-18-15-16-19-33(32)39-28-34(37)35-31-22-20-30(21-23-31)27-36-24-26-40-29-36;/h15-16,18-24,26,29H,2-14,17,25,27-28H2,1H3;1H
• InChIKey: MMKRNZICZOHVBB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	5.97
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-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide?

The IUPAC name of 2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (CID 19924544) is 2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

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

The canonical SMILES for 2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is CCCCCCCCCCCCCCCCOc1ccccc1OCC(=O)Nc1ccc(C[n+]2ccsc2)cc1.[Br-].

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

The InChIKey is MMKRNZICZOHVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O3S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-38-32-18-15-16-19-33(32)39-28-34(37)35-31-22-20-30(21-23-31)27-36-24-26-40-29-36;/h15-16,18-24,26,29H,2-14,17,25,27-28H2,1H3;1H.

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

2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide has a molecular weight of 645.75 g/mol, XLogP of 5.97, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hexadecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is sourced from PubChem (CID 19924544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).