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

C34H48BrN3O3S — CID 19923530

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

1-(3-acetyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (PubChem CID 19923530) has the molecular formula C34H48BrN3O3S and a molecular weight of 658.75 g/mol. Its IUPAC name is 1-(3-acetyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

Molecular Properties

• Compound Name: 1-(3-acetyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• PubChem CID: 19923530
• Molecular Formula: C34H48BrN3O3S
• Molecular Weight: 658.75 g/mol
• Exact Mass: 657.26
• IUPAC Name: 1-(3-acetyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• SMILES: CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccccc2C[n+]2csc(C)c2)cccc1C(C)=O.[Br-]
• InChI: InChI=1S/C34H47N3O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-40-33-30(28(3)38)20-18-22-32(33)36-34(39)35-31-21-16-15-19-29(31)25-37-24-27(2)41-26-37;/h15-16,18-22,24,26H,4-14,17,23,25H2,1-3H3,(H-,35,36,39);1H
• InChIKey: VNWOPNWRTSBLMN-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 71.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3-acetyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide?

The IUPAC name of 1-(3-acetyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (CID 19923530) is 1-(3-acetyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

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

The canonical SMILES for 1-(3-acetyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccccc2C[n+]2csc(C)c2)cccc1C(C)=O.[Br-].

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

The InChIKey is VNWOPNWRTSBLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-40-33-30(28(3)38)20-18-22-32(33)36-34(39)35-31-21-16-15-19-29(31)25-37-24-27(2)41-26-37;/h15-16,18-22,24,26H,4-14,17,23,25H2,1-3H3,(H-,35,36,39);1H.

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

1-(3-acetyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide has a molecular weight of 658.75 g/mol, XLogP of 6.32, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetyl-2-tetradecoxyphenyl)-3-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is sourced from PubChem (CID 19923530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).