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

C37H55N2O2S+ — CID 19925113

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

2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19925113) has the molecular formula C37H55N2O2S+ and a molecular weight of 591.93 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19925113
• Molecular Formula: C37H55N2O2S+
• Molecular Weight: 591.93 g/mol
• Exact Mass: 591.40
• IUPAC Name: 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2C[n+]2csc(C)c2)cc1C(C)(C)C
• InChI: InChI=1S/C37H54N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-41-35-23-22-31(25-33(35)37(3,4)5)26-36(40)38-34-21-18-17-20-32(34)28-39-27-30(2)42-29-39/h17-18,20-23,25,27,29H,6-16,19,24,26,28H2,1-5H3/p+1
• InChIKey: IFMISOGWKOLYCT-UHFFFAOYSA-O
• XLogP: 9.95
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.93
LogP ≤ 5	9.95
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-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19925113) is 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2C[n+]2csc(C)c2)cc1C(C)(C)C.

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

The InChIKey is IFMISOGWKOLYCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H54N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-41-35-23-22-31(25-33(35)37(3,4)5)26-36(40)38-34-21-18-17-20-32(34)28-39-27-30(2)42-29-39/h17-18,20-23,25,27,29H,6-16,19,24,26,28H2,1-5H3/p+1.

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

2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 591.93 g/mol, XLogP of 9.95, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19925113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).