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

C33H47N2O2S+ — CID 19925049

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

N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (PubChem CID 19925049) has the molecular formula C33H47N2O2S+ and a molecular weight of 535.82 g/mol. Its IUPAC name is N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• PubChem CID: 19925049
• Molecular Formula: C33H47N2O2S+
• Molecular Weight: 535.82 g/mol
• Exact Mass: 535.34
• IUPAC Name: N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cccc(CN(C(C)=O)c2cccc(C[n+]3ccsc3)c2)c1
• InChI: InChI=1S/C33H47N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-33-20-16-18-31(25-33)27-35(29(2)36)32-19-15-17-30(24-32)26-34-21-23-38-28-34/h15-21,23-25,28H,3-14,22,26-27H2,1-2H3/q+1
• InChIKey: NPVIEXIPNSHYSI-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.82
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
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 N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide?

The IUPAC name of N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (CID 19925049) is N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

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

The canonical SMILES for N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1cccc(CN(C(C)=O)c2cccc(C[n+]3ccsc3)c2)c1.

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

The InChIKey is NPVIEXIPNSHYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-33-20-16-18-31(25-33)27-35(29(2)36)32-19-15-17-30(24-32)26-34-21-23-38-28-34/h15-21,23-25,28H,3-14,22,26-27H2,1-2H3/q+1.

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

N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide has a molecular weight of 535.82 g/mol, XLogP of 8.72, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19925049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).