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

C33H48BrN3O3S — CID 19923129

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

1-(4-methoxy-2-tetradecoxyphenyl)-3-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (PubChem CID 19923129) has the molecular formula C33H48BrN3O3S and a molecular weight of 646.74 g/mol. Its IUPAC name is 1-(4-methoxy-2-tetradecoxyphenyl)-3-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

Molecular Properties

• Compound Name: 1-(4-methoxy-2-tetradecoxyphenyl)-3-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• PubChem CID: 19923129
• Molecular Formula: C33H48BrN3O3S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 645.26
• IUPAC Name: 1-(4-methoxy-2-tetradecoxyphenyl)-3-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• SMILES: CCCCCCCCCCCCCCOc1cc(OC)ccc1NC(=O)Nc1cccc(C[n+]2csc(C)c2)c1.[Br-]
• InChI: InChI=1S/C33H47N3O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-39-32-23-30(38-3)19-20-31(32)35-33(37)34-29-18-16-17-28(22-29)25-36-24-27(2)40-26-36;/h16-20,22-24,26H,4-15,21,25H2,1-3H3,(H-,34,35,37);1H
• InChIKey: RPPZDFXQJPQJPS-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	6.13
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-(4-methoxy-2-tetradecoxyphenyl)-3-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide?

The IUPAC name of 1-(4-methoxy-2-tetradecoxyphenyl)-3-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (CID 19923129) is 1-(4-methoxy-2-tetradecoxyphenyl)-3-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

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

The canonical SMILES for 1-(4-methoxy-2-tetradecoxyphenyl)-3-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is CCCCCCCCCCCCCCOc1cc(OC)ccc1NC(=O)Nc1cccc(C[n+]2csc(C)c2)c1.[Br-].

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

The InChIKey is RPPZDFXQJPQJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-39-32-23-30(38-3)19-20-31(32)35-33(37)34-29-18-16-17-28(22-29)25-36-24-27(2)40-26-36;/h16-20,22-24,26H,4-15,21,25H2,1-3H3,(H-,34,35,37);1H.

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

1-(4-methoxy-2-tetradecoxyphenyl)-3-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide has a molecular weight of 646.74 g/mol, XLogP of 6.13, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxy-2-tetradecoxyphenyl)-3-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is sourced from PubChem (CID 19923129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).