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

C32H45BrN2O2S — CID 19925274

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

N-(3-tert-butyl-4-decoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide (PubChem CID 19925274) has the molecular formula C32H45BrN2O2S and a molecular weight of 601.70 g/mol. Its IUPAC name is N-(3-tert-butyl-4-decoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-4-decoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
• PubChem CID: 19925274
• Molecular Formula: C32H45BrN2O2S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 600.24
• IUPAC Name: N-(3-tert-butyl-4-decoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
• SMILES: CCCCCCCCCCOc1ccc(NC(=O)c2cccc(C[n+]3cscc3C)c2)cc1C(C)(C)C.[Br-]
• InChI: InChI=1S/C32H44N2O2S.BrH/c1-6-7-8-9-10-11-12-13-19-36-30-18-17-28(21-29(30)32(3,4)5)33-31(35)27-16-14-15-26(20-27)22-34-24-37-23-25(34)2;/h14-18,20-21,23-24H,6-13,19,22H2,1-5H3;1H
• InChIKey: NKAKRQTZRKWJTI-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 N-(3-tert-butyl-4-decoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide?

The IUPAC name of N-(3-tert-butyl-4-decoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide (CID 19925274) is N-(3-tert-butyl-4-decoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide.

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

The canonical SMILES for N-(3-tert-butyl-4-decoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide is CCCCCCCCCCOc1ccc(NC(=O)c2cccc(C[n+]3cscc3C)c2)cc1C(C)(C)C.[Br-].

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

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

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

N-(3-tert-butyl-4-decoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]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 N-(3-tert-butyl-4-decoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide is sourced from PubChem (CID 19925274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).