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

C36H53ClN2O2S — CID 19924338

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

2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride (PubChem CID 19924338) has the molecular formula C36H53ClN2O2S and a molecular weight of 613.35 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride
• PubChem CID: 19924338
• Molecular Formula: C36H53ClN2O2S
• Molecular Weight: 613.35 g/mol
• Exact Mass: 612.35
• IUPAC Name: 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride
• SMILES: CCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccc(-c3scc[n+]3C)cc2)cccc1C(C)(C)C.[Cl-]
• InChI: InChI=1S/C36H52N2O2S.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-26-40-34-30(19-18-20-32(34)36(2,3)4)28-33(39)37-31-23-21-29(22-24-31)35-38(5)25-27-41-35;/h18-25,27H,6-17,26,28H2,1-5H3;1H
• InChIKey: LKRUKAIBFSYYQB-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.35
LogP ≤ 5	6.80
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-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride?

The IUPAC name of 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride (CID 19924338) is 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride.

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

The canonical SMILES for 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride is CCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccc(-c3scc[n+]3C)cc2)cccc1C(C)(C)C.[Cl-].

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

The InChIKey is LKRUKAIBFSYYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O2S.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-26-40-34-30(19-18-20-32(34)36(2,3)4)28-33(39)37-31-23-21-29(22-24-31)35-38(5)25-27-41-35;/h18-25,27H,6-17,26,28H2,1-5H3;1H.

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

2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride has a molecular weight of 613.35 g/mol, XLogP of 6.80, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(3-methyl-1,3-thiazol-3-ium-2-yl)phenyl]acetamide chloride is sourced from PubChem (CID 19924338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).