N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide

C36H53N2O3S+ — CID 19925103

About N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide

N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19925103) has the molecular formula C36H53N2O3S+ and a molecular weight of 593.90 g/mol. Its IUPAC name is N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19925103
• Molecular Formula: C36H53N2O3S+
• Molecular Weight: 593.90 g/mol
• Exact Mass: 593.38
• IUPAC Name: N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC
• InChI: InChI=1S/C36H53N2O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-24-41-35-21-20-32(26-36(35)40-4)22-23-38(31(3)39)34-19-17-18-33(25-34)28-37-27-30(2)42-29-37/h17-21,25-27,29H,5-16,22-24,28H2,1-4H3/q+1
• InChIKey: HYAAYLABSLMKMI-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 42.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.90
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19925103) is N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2cccc(C[n+]3csc(C)c3)c2)cc1OC.

What is the InChIKey of N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The InChIKey is HYAAYLABSLMKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N2O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-24-41-35-21-20-32(26-36(35)40-4)22-23-38(31(3)39)34-19-17-18-33(25-34)28-37-27-30(2)42-29-37/h17-21,25-27,29H,5-16,22-24,28H2,1-4H3/q+1.

What are the key properties of N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 593.90 g/mol, XLogP of 9.08, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19925103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).