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

C33H47BrN2O2S — CID 10008954

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

N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide (PubChem CID 10008954) has the molecular formula C33H47BrN2O2S and a molecular weight of 615.72 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide.

Molecular Properties

• Compound Name: N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide
• PubChem CID: 10008954
• Molecular Formula: C33H47BrN2O2S
• Molecular Weight: 615.72 g/mol
• Exact Mass: 614.25
• IUPAC Name: N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
• InChI: InChI=1S/C33H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-32-20-18-29(19-21-32)24-33(36)34-31-17-15-16-30(23-31)26-35-25-28(2)38-27-35;/h15-21,23,25,27H,3-14,22,24,26H2,1-2H3;1H
• InChIKey: UJXGWGODZNMXKN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	5.66
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 N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide?

The IUPAC name of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide (CID 10008954) is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide.

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

The canonical SMILES for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-].

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

The InChIKey is UJXGWGODZNMXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-32-20-18-29(19-21-32)24-33(36)34-31-17-15-16-30(23-31)26-35-25-28(2)38-27-35;/h15-21,23,25,27H,3-14,22,24,26H2,1-2H3;1H.

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

N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide has a molecular weight of 615.72 g/mol, XLogP of 5.66, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-(4-tetradecoxyphenyl)acetamide bromide is sourced from PubChem (CID 10008954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).