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

C32H45BrClN3O2S — CID 19923180

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

1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (PubChem CID 19923180) has the molecular formula C32H45BrClN3O2S and a molecular weight of 651.16 g/mol. Its IUPAC name is 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

Molecular Properties

• Compound Name: 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• PubChem CID: 19923180
• Molecular Formula: C32H45BrClN3O2S
• Molecular Weight: 651.16 g/mol
• Exact Mass: 649.21
• IUPAC Name: 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(C[n+]3cscc3C)c2)c(Cl)c1.[Br-]
• InChI: InChI=1S/C32H44ClN3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-38-29-18-19-31(30(33)22-29)35-32(37)34-28-17-15-16-27(21-28)23-36-25-39-24-26(36)2;/h15-19,21-22,24-25H,3-14,20,23H2,1-2H3,(H-,34,35,37);1H
• InChIKey: VNPVGGDLEKYUBX-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.16
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (CID 19923180) is 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

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

The canonical SMILES for 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(C[n+]3cscc3C)c2)c(Cl)c1.[Br-].

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

The InChIKey is VNPVGGDLEKYUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-38-29-18-19-31(30(33)22-29)35-32(37)34-28-17-15-16-27(21-28)23-36-25-39-24-26(36)2;/h15-19,21-22,24-25H,3-14,20,23H2,1-2H3,(H-,34,35,37);1H.

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

1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide has a molecular weight of 651.16 g/mol, XLogP of 6.77, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-tetradecoxyphenyl)-3-[3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is sourced from PubChem (CID 19923180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).