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

C32H45BrClN3O2S — CID 19924438

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

1-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (PubChem CID 19924438) has the molecular formula C32H45BrClN3O2S and a molecular weight of 651.16 g/mol. Its IUPAC name is 1-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

Molecular Properties

• Compound Name: 1-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• PubChem CID: 19924438
• Molecular Formula: C32H45BrClN3O2S
• Molecular Weight: 651.16 g/mol
• Exact Mass: 649.21
• IUPAC Name: 1-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
• SMILES: CCCCCCCCCCCCCCOc1cc(Cl)ccc1NC(=O)Nc1ccccc1C[n+]1ccsc1C.[Br-]
• InChI: InChI=1S/C32H44ClN3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-31-24-28(33)19-20-30(31)35-32(37)34-29-18-15-14-17-27(29)25-36-21-23-39-26(36)2;/h14-15,17-21,23-24H,3-13,16,22,25H2,1-2H3,(H-,34,35,37);1H
• InChIKey: HWTYUMKOLFKLJP-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-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide?

The IUPAC name of 1-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide (CID 19924438) is 1-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide.

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

The canonical SMILES for 1-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is CCCCCCCCCCCCCCOc1cc(Cl)ccc1NC(=O)Nc1ccccc1C[n+]1ccsc1C.[Br-].

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

The InChIKey is HWTYUMKOLFKLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN3O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-31-24-28(33)19-20-30(31)35-32(37)34-29-18-15-14-17-27(29)25-36-21-23-39-26(36)2;/h14-15,17-21,23-24H,3-13,16,22,25H2,1-2H3,(H-,34,35,37);1H.

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

1-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-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-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide is sourced from PubChem (CID 19924438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).