N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide

C33H47BrN2O3S — CID 19925130

About N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide

N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide (PubChem CID 19925130) has the molecular formula C33H47BrN2O3S and a molecular weight of 631.72 g/mol. Its IUPAC name is N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide.

Molecular Properties

• Compound Name: N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide
• PubChem CID: 19925130
• Molecular Formula: C33H47BrN2O3S
• Molecular Weight: 631.72 g/mol
• Exact Mass: 630.25
• IUPAC Name: N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cc1.[Br-]
• InChI: InChI=1S/C33H46N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-37-31-19-21-32(22-20-31)38-26-33(36)34-30-17-15-29(16-18-30)25-35-24-28(2)39-27-35;/h15-22,24,27H,3-14,23,25-26H2,1-2H3;1H
• InChIKey: OCASUCVDMLIHBJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide?

The IUPAC name of N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide (CID 19925130) is N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide.

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

The canonical SMILES for N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide is CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cc1.[Br-].

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

The InChIKey is OCASUCVDMLIHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-37-31-19-21-32(22-20-31)38-26-33(36)34-30-17-15-29(16-18-30)25-35-24-28(2)39-27-35;/h15-22,24,27H,3-14,23,25-26H2,1-2H3;1H.

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

N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide has a molecular weight of 631.72 g/mol, XLogP of 5.49, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenoxy)acetamide bromide is sourced from PubChem (CID 19925130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).