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

C33H46Cl2N2O2S — CID 19924953

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

2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride (PubChem CID 19924953) has the molecular formula C33H46Cl2N2O2S and a molecular weight of 605.72 g/mol. Its IUPAC name is 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride.

Molecular Properties

• Compound Name: 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride
• PubChem CID: 19924953
• Molecular Formula: C33H46Cl2N2O2S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 604.27
• IUPAC Name: 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride
• SMILES: CCCCCCCCCCCCCCOc1cc(Cl)ccc1CC(=O)Nc1ccc(-c2scc[n+]2CC)cc1.[Cl-]
• InChI: InChI=1S/C33H45ClN2O2S.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-23-38-31-26-29(34)19-16-28(31)25-32(37)35-30-20-17-27(18-21-30)33-36(4-2)22-24-39-33;/h16-22,24,26H,3-15,23,25H2,1-2H3;1H
• InChIKey: NSMBIAISWYOUMN-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	6.64
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-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride?

The IUPAC name of 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride (CID 19924953) is 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride.

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

The canonical SMILES for 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride is CCCCCCCCCCCCCCOc1cc(Cl)ccc1CC(=O)Nc1ccc(-c2scc[n+]2CC)cc1.[Cl-].

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

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

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

2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride has a molecular weight of 605.72 g/mol, XLogP of 6.64, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(3-ethyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride is sourced from PubChem (CID 19924953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).