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

C33H46ClN2O3S+ — CID 19924329

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

2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19924329) has the molecular formula C33H46ClN2O3S+ and a molecular weight of 586.26 g/mol. Its IUPAC name is 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19924329
• Molecular Formula: C33H46ClN2O3S+
• Molecular Weight: 586.26 g/mol
• Exact Mass: 585.29
• IUPAC Name: 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2C[n+]2csc(C)c2)c(Cl)c1
• InChI: InChI=1S/C33H45ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-38-29-19-20-32(30(34)22-29)39-25-33(37)35-31-18-15-14-17-28(31)24-36-23-27(2)40-26-36/h14-15,17-20,22-23,26H,3-13,16,21,24-25H2,1-2H3/p+1
• InChIKey: BDHVRXPAVJJMMF-UHFFFAOYSA-O
• XLogP: 9.14
• 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	586.26
LogP ≤ 5	9.14
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-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19924329) is 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2C[n+]2csc(C)c2)c(Cl)c1.

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

The InChIKey is BDHVRXPAVJJMMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H45ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-38-29-19-20-32(30(34)22-29)39-25-33(37)35-31-18-15-14-17-28(31)24-36-23-27(2)40-26-36/h14-15,17-20,22-23,26H,3-13,16,21,24-25H2,1-2H3/p+1.

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

2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 586.26 g/mol, XLogP of 9.14, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19924329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).