2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide

C33H46ClN2O2S+ — CID 19923780

About 2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide

2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide (PubChem CID 19923780) has the molecular formula C33H46ClN2O2S+ and a molecular weight of 570.26 g/mol. Its IUPAC name is 2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
• PubChem CID: 19923780
• Molecular Formula: C33H46ClN2O2S+
• Molecular Weight: 570.26 g/mol
• Exact Mass: 569.30
• IUPAC Name: 2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(-c3scc[n+]3CC)cc2)c(Cl)c1
• InChI: InChI=1S/C33H45ClN2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23-38-30-21-18-28(31(34)26-30)25-32(37)35-29-19-16-27(17-20-29)33-36(4-2)22-24-39-33/h16-22,24,26H,3-15,23,25H2,1-2H3/p+1
• InChIKey: MUHDLQJBUIYEBC-UHFFFAOYSA-O
• XLogP: 9.64
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.26
LogP ≤ 5	9.64
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-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide?

The IUPAC name of 2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide (CID 19923780) is 2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide.

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

The canonical SMILES for 2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(-c3scc[n+]3CC)cc2)c(Cl)c1.

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

The InChIKey is MUHDLQJBUIYEBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H45ClN2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23-38-30-21-18-28(31(34)26-30)25-32(37)35-29-19-16-27(17-20-29)33-36(4-2)22-24-39-33/h16-22,24,26H,3-15,23,25H2,1-2H3/p+1.

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

2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide has a molecular weight of 570.26 g/mol, XLogP of 9.64, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide is sourced from PubChem (CID 19923780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).