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

C32H45N2O2S+ — CID 19925333

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

2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (PubChem CID 19925333) has the molecular formula C32H45N2O2S+ and a molecular weight of 521.79 g/mol. Its IUPAC name is 2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• PubChem CID: 19925333
• Molecular Formula: C32H45N2O2S+
• Molecular Weight: 521.79 g/mol
• Exact Mass: 521.32
• IUPAC Name: 2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccc(C[n+]3ccsc3)cc2)c1
• InChI: InChI=1S/C32H44N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-36-31-16-14-15-29(24-31)25-32(35)33-30-19-17-28(18-20-30)26-34-21-23-37-27-34/h14-21,23-24,27H,2-13,22,25-26H2,1H3/p+1
• InChIKey: MZVQPDFDVCCSFT-UHFFFAOYSA-O
• XLogP: 8.35
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.79
LogP ≤ 5	8.35
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-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (CID 19925333) is 2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

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

The canonical SMILES for 2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccc(C[n+]3ccsc3)cc2)c1.

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

The InChIKey is MZVQPDFDVCCSFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H44N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-36-31-16-14-15-29(24-31)25-32(35)33-30-19-17-28(18-20-30)26-34-21-23-37-27-34/h14-21,23-24,27H,2-13,22,25-26H2,1H3/p+1.

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

2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide has a molecular weight of 521.79 g/mol, XLogP of 8.35, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19925333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).