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

C36H53BrN2O2S — CID 19924249

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

3-tert-butyl-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide (PubChem CID 19924249) has the molecular formula C36H53BrN2O2S and a molecular weight of 657.80 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
• PubChem CID: 19924249
• Molecular Formula: C36H53BrN2O2S
• Molecular Weight: 657.80 g/mol
• Exact Mass: 656.30
• IUPAC Name: 3-tert-butyl-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccccc2C[n+]2csc(C)c2)cc1C(C)(C)C.[Br-]
• InChI: InChI=1S/C36H52N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-40-34-23-22-30(25-32(34)36(3,4)5)35(39)37-33-21-18-17-20-31(33)27-38-26-29(2)41-28-38;/h17-18,20-23,25-26,28H,6-16,19,24,27H2,1-5H3;1H
• InChIKey: PFAOUUBSGFKIBS-UHFFFAOYSA-N
• XLogP: 7.03
• 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	657.80
LogP ≤ 5	7.03
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-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide?

The IUPAC name of 3-tert-butyl-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide (CID 19924249) is 3-tert-butyl-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide.

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

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

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

The InChIKey is PFAOUUBSGFKIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-40-34-23-22-30(25-32(34)36(3,4)5)35(39)37-33-21-18-17-20-31(33)27-38-26-29(2)41-28-38;/h17-18,20-23,25-26,28H,6-16,19,24,27H2,1-5H3;1H.

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

3-tert-butyl-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide has a molecular weight of 657.80 g/mol, XLogP of 7.03, 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-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide is sourced from PubChem (CID 19924249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).