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

C33H48BrN3O3S — CID 19924669

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

1-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (PubChem CID 19924669) has the molecular formula C33H48BrN3O3S and a molecular weight of 646.74 g/mol. Its IUPAC name is 1-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

Molecular Properties

• Compound Name: 1-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• PubChem CID: 19924669
• Molecular Formula: C33H48BrN3O3S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 645.26
• IUPAC Name: 1-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cc1OC.[Br-]
• InChI: InChI=1S/C33H47N3O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-39-31-21-20-30(23-32(31)38-3)35-33(37)34-29-18-16-28(17-19-29)25-36-24-27(2)40-26-36;/h16-21,23-24,26H,4-15,22,25H2,1-3H3,(H-,34,35,37);1H
• InChIKey: XQJJRZQGKHXYNF-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-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide?

The IUPAC name of 1-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (CID 19924669) is 1-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

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

The canonical SMILES for 1-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cc1OC.[Br-].

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

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

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

1-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(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-(3-methoxy-4-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is sourced from PubChem (CID 19924669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).