1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide

C34H50BrN3O3S — CID 19924611

About 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide

1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide (PubChem CID 19924611) has the molecular formula C34H50BrN3O3S and a molecular weight of 660.76 g/mol. Its IUPAC name is 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide.

Molecular Properties

• Compound Name: 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide
• PubChem CID: 19924611
• Molecular Formula: C34H50BrN3O3S
• Molecular Weight: 660.76 g/mol
• Exact Mass: 659.28
• IUPAC Name: 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide
• SMILES: CCCCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(C[n+]3ccsc3)cc2)cccc1OC.[Br-]
• InChI: InChI=1S/C34H49N3O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-40-33-31(18-17-19-32(33)39-2)36-34(38)35-30-22-20-29(21-23-30)27-37-24-26-41-28-37;/h17-24,26,28H,3-16,25,27H2,1-2H3,(H-,35,36,38);1H
• InChIKey: CSFMJYAUDPYWLI-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.76
LogP ≤ 5	6.60
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-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide?

The IUPAC name of 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide (CID 19924611) is 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide.

What is the SMILES notation for 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide?

The canonical SMILES for 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide is CCCCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(C[n+]3ccsc3)cc2)cccc1OC.[Br-].

What is the InChIKey of 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide?

The InChIKey is CSFMJYAUDPYWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-40-33-31(18-17-19-32(33)39-2)36-34(38)35-30-22-20-29(21-23-30)27-37-24-26-41-28-37;/h17-24,26,28H,3-16,25,27H2,1-2H3,(H-,35,36,38);1H.

What are the key properties of 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide?

1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide has a molecular weight of 660.76 g/mol, XLogP of 6.60, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hexadecoxy-3-methoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide is sourced from PubChem (CID 19924611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).