1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide

C32H46BrN3O3S — CID 19924705

About 1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide

1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide (PubChem CID 19924705) has the molecular formula C32H46BrN3O3S and a molecular weight of 632.71 g/mol. Its IUPAC name is 1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide.

Molecular Properties

• Compound Name: 1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide
• PubChem CID: 19924705
• Molecular Formula: C32H46BrN3O3S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 631.24
• IUPAC Name: 1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide
• SMILES: CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccccc2C[n+]2ccsc2)cccc1OC.[Br-]
• InChI: InChI=1S/C32H45N3O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-38-31-29(20-17-21-30(31)37-2)34-32(36)33-28-19-15-14-18-27(28)25-35-22-24-39-26-35;/h14-15,17-22,24,26H,3-13,16,23,25H2,1-2H3,(H-,33,34,36);1H
• InChIKey: DTJJPZWXPVHOHW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	5.82
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-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide?

The IUPAC name of 1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide (CID 19924705) is 1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide.

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

The canonical SMILES for 1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide is CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccccc2C[n+]2ccsc2)cccc1OC.[Br-].

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

The InChIKey is DTJJPZWXPVHOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-38-31-29(20-17-21-30(31)37-2)34-32(36)33-28-19-15-14-18-27(28)25-35-22-24-39-26-35;/h14-15,17-22,24,26H,3-13,16,23,25H2,1-2H3,(H-,33,34,36);1H.

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

1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide has a molecular weight of 632.71 g/mol, XLogP of 5.82, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxy-2-tetradecoxyphenyl)-3-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide is sourced from PubChem (CID 19924705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).