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

C35H51N2O3S+ — CID 19924087

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

2-(4-tert-butyl-2-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19924087) has the molecular formula C35H51N2O3S+ and a molecular weight of 579.87 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19924087
• Molecular Formula: C35H51N2O3S+
• Molecular Weight: 579.87 g/mol
• Exact Mass: 579.36
• IUPAC Name: 2-(4-tert-butyl-2-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1OCC(=O)Nc1cccc(C[n+]2csc(C)c2)c1
• InChI: InChI=1S/C35H50N2O3S/c1-6-7-8-9-10-11-12-13-14-15-21-39-33-23-30(35(3,4)5)19-20-32(33)40-26-34(38)36-31-18-16-17-29(22-31)25-37-24-28(2)41-27-37/h16-20,22-24,27H,6-15,21,25-26H2,1-5H3/p+1
• InChIKey: LDOYMFAJHLOJFY-UHFFFAOYSA-O
• XLogP: 9.01
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.87
LogP ≤ 5	9.01
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 2-(4-tert-butyl-2-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(4-tert-butyl-2-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19924087) is 2-(4-tert-butyl-2-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(4-tert-butyl-2-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1OCC(=O)Nc1cccc(C[n+]2csc(C)c2)c1.

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

The InChIKey is LDOYMFAJHLOJFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H50N2O3S/c1-6-7-8-9-10-11-12-13-14-15-21-39-33-23-30(35(3,4)5)19-20-32(33)40-26-34(38)36-31-18-16-17-29(22-31)25-37-24-28(2)41-27-37/h16-20,22-24,27H,6-15,21,25-26H2,1-5H3/p+1.

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

2-(4-tert-butyl-2-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 579.87 g/mol, XLogP of 9.01, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2-dodecoxyphenoxy)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19924087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).