N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide

C36H53BrN2O2S — CID 19924615

About N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide

N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide (PubChem CID 19924615) has the molecular formula C36H53BrN2O2S and a molecular weight of 657.80 g/mol. Its IUPAC name is N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide.

Molecular Properties

• Compound Name: N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
• PubChem CID: 19924615
• Molecular Formula: C36H53BrN2O2S
• Molecular Weight: 657.80 g/mol
• Exact Mass: 656.30
• IUPAC Name: N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1NC(=O)c1ccc(C[n+]2cscc2C)cc1.[Br-]
• InChI: InChI=1S/C36H52N2O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-40-34-25-32(36(3,4)5)22-23-33(34)37-35(39)31-20-18-30(19-21-31)26-38-28-41-27-29(38)2;/h18-23,25,27-28H,6-17,24,26H2,1-5H3;1H
• InChIKey: RRYQMWXTEBEZDH-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 N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide?

The IUPAC name of N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide (CID 19924615) is N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide.

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

The canonical SMILES for N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide is CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1NC(=O)c1ccc(C[n+]2cscc2C)cc1.[Br-].

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

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

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

N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide 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 N-(4-tert-butyl-2-tetradecoxyphenyl)-4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide is sourced from PubChem (CID 19924615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).