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

C32H44ClN2O2S+ — CID 19925315

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

2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (PubChem CID 19925315) has the molecular formula C32H44ClN2O2S+ and a molecular weight of 556.24 g/mol. Its IUPAC name is 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• PubChem CID: 19925315
• Molecular Formula: C32H44ClN2O2S+
• Molecular Weight: 556.24 g/mol
• Exact Mass: 555.28
• IUPAC Name: 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cc(Cl)ccc1CC(=O)Nc1ccc(C[n+]2ccsc2)cc1
• InChI: InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-37-31-24-29(33)17-16-28(31)23-32(36)34-30-18-14-27(15-19-30)25-35-20-22-38-26-35/h14-20,22,24,26H,2-13,21,23,25H2,1H3/p+1
• InChIKey: NUIDLRSOYQVBKR-UHFFFAOYSA-O
• XLogP: 9.00
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.24
LogP ≤ 5	9.00
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-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (CID 19925315) is 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

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

The canonical SMILES for 2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(Cl)ccc1CC(=O)Nc1ccc(C[n+]2ccsc2)cc1.

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

The InChIKey is NUIDLRSOYQVBKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-37-31-24-29(33)17-16-28(31)23-32(36)34-30-18-14-27(15-19-30)25-35-20-22-38-26-35/h14-20,22,24,26H,2-13,21,23,25H2,1H3/p+1.

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

2-(4-chloro-2-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide has a molecular weight of 556.24 g/mol, XLogP of 9.00, 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-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19925315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).