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

C32H44BrClN2O3S — CID 19925230

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

2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (PubChem CID 19925230) has the molecular formula C32H44BrClN2O3S and a molecular weight of 652.14 g/mol. Its IUPAC name is 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• PubChem CID: 19925230
• Molecular Formula: C32H44BrClN2O3S
• Molecular Weight: 652.14 g/mol
• Exact Mass: 650.19
• IUPAC Name: 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1cc(Cl)ccc1OCC(=O)Nc1ccc(C[n+]2ccsc2)cc1.[Br-]
• InChI: InChI=1S/C32H43ClN2O3S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-37-31-23-28(33)16-19-30(31)38-25-32(36)34-29-17-14-27(15-18-29)24-35-20-22-39-26-35;/h14-20,22-23,26H,2-13,21,24-25H2,1H3;1H
• InChIKey: IBPOEXITLHZXCT-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.14
LogP ≤ 5	5.84
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-chloro-2-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide?

The IUPAC name of 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (CID 19925230) is 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

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

The canonical SMILES for 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1cc(Cl)ccc1OCC(=O)Nc1ccc(C[n+]2ccsc2)cc1.[Br-].

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

The InChIKey is IBPOEXITLHZXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O3S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-37-31-23-28(33)16-19-30(31)38-25-32(36)34-29-17-14-27(15-18-29)24-35-20-22-39-26-35;/h14-20,22-23,26H,2-13,21,24-25H2,1H3;1H.

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

2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide has a molecular weight of 652.14 g/mol, XLogP of 5.84, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-tetradecoxyphenoxy)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is sourced from PubChem (CID 19925230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).