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

C36H53N2O2S+ — CID 19924210

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

3-tert-butyl-N-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide (PubChem CID 19924210) has the molecular formula C36H53N2O2S+ and a molecular weight of 577.90 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
• PubChem CID: 19924210
• Molecular Formula: C36H53N2O2S+
• Molecular Weight: 577.90 g/mol
• Exact Mass: 577.38
• IUPAC Name: 3-tert-butyl-N-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
• SMILES: CCCCCCCCCCCCCCOc1c(C(=O)Nc2cccc(C[n+]3cscc3C)c2)cccc1C(C)(C)C
• InChI: InChI=1S/C36H52N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-40-34-32(22-19-23-33(34)36(3,4)5)35(39)37-31-21-18-20-30(25-31)26-38-28-41-27-29(38)2/h18-23,25,27-28H,6-17,24,26H2,1-5H3/p+1
• InChIKey: TXBLUZAVWLAJJJ-UHFFFAOYSA-O
• XLogP: 10.02
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.90
LogP ≤ 5	10.02
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 3-tert-butyl-N-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?

The IUPAC name of 3-tert-butyl-N-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide (CID 19924210) is 3-tert-butyl-N-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide.

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

The canonical SMILES for 3-tert-butyl-N-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1c(C(=O)Nc2cccc(C[n+]3cscc3C)c2)cccc1C(C)(C)C.

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

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

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

3-tert-butyl-N-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide has a molecular weight of 577.90 g/mol, XLogP of 10.02, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide is sourced from PubChem (CID 19924210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).