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

C36H54BrN3O2S — CID 19925465

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

1-(4-tert-butyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (PubChem CID 19925465) has the molecular formula C36H54BrN3O2S and a molecular weight of 672.82 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

Molecular Properties

• Compound Name: 1-(4-tert-butyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• PubChem CID: 19925465
• Molecular Formula: C36H54BrN3O2S
• Molecular Weight: 672.82 g/mol
• Exact Mass: 671.31
• IUPAC Name: 1-(4-tert-butyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• SMILES: CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1NC(=O)Nc1ccccc1C[n+]1csc(C)c1.[Br-]
• InChI: InChI=1S/C36H53N3O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-41-34-25-31(36(3,4)5)22-23-33(34)38-35(40)37-32-21-18-17-20-30(32)27-39-26-29(2)42-28-39;/h17-18,20-23,25-26,28H,6-16,19,24,27H2,1-5H3,(H-,37,38,40);1H
• InChIKey: MEIXULNNHXWAFE-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
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 1-(4-tert-butyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide?

The IUPAC name of 1-(4-tert-butyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (CID 19925465) is 1-(4-tert-butyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

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

The canonical SMILES for 1-(4-tert-butyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1NC(=O)Nc1ccccc1C[n+]1csc(C)c1.[Br-].

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

The InChIKey is MEIXULNNHXWAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O2S.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-41-34-25-31(36(3,4)5)22-23-33(34)38-35(40)37-32-21-18-17-20-30(32)27-39-26-29(2)42-28-39;/h17-18,20-23,25-26,28H,6-16,19,24,27H2,1-5H3,(H-,37,38,40);1H.

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

1-(4-tert-butyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide has a molecular weight of 672.82 g/mol, XLogP of 7.42, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is sourced from PubChem (CID 19925465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).