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

C32H45BrN2O2S — CID 19924237

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

4-tert-butyl-3-decoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide (PubChem CID 19924237) has the molecular formula C32H45BrN2O2S and a molecular weight of 601.70 g/mol. Its IUPAC name is 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide.

Molecular Properties

• Compound Name: 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide
• PubChem CID: 19924237
• Molecular Formula: C32H45BrN2O2S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 600.24
• IUPAC Name: 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide
• SMILES: CCCCCCCCCCOc1cc(C(=O)Nc2cccc(C[n+]3csc(C)c3)c2)ccc1C(C)(C)C.[Br-]
• InChI: InChI=1S/C32H44N2O2S.BrH/c1-6-7-8-9-10-11-12-13-19-36-30-21-27(17-18-29(30)32(3,4)5)31(35)33-28-16-14-15-26(20-28)23-34-22-25(2)37-24-34;/h14-18,20-22,24H,6-13,19,23H2,1-5H3;1H
• InChIKey: HKBBZAJDYUVEEA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	5.47
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 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide?

The IUPAC name of 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide (CID 19924237) is 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide.

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

The canonical SMILES for 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide is CCCCCCCCCCOc1cc(C(=O)Nc2cccc(C[n+]3csc(C)c3)c2)ccc1C(C)(C)C.[Br-].

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

The InChIKey is HKBBZAJDYUVEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O2S.BrH/c1-6-7-8-9-10-11-12-13-19-36-30-21-27(17-18-29(30)32(3,4)5)31(35)33-28-16-14-15-26(20-28)23-34-22-25(2)37-24-34;/h14-18,20-22,24H,6-13,19,23H2,1-5H3;1H.

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

4-tert-butyl-3-decoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide has a molecular weight of 601.70 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]benzamide bromide is sourced from PubChem (CID 19924237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).