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

C32H45ClN3O2S+ — CID 19924011

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

1-(2-chloro-4-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea (PubChem CID 19924011) has the molecular formula C32H45ClN3O2S+ and a molecular weight of 571.25 g/mol. Its IUPAC name is 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
• PubChem CID: 19924011
• Molecular Formula: C32H45ClN3O2S+
• Molecular Weight: 571.25 g/mol
• Exact Mass: 570.29
• IUPAC Name: 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
• SMILES: CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2ccccc2C[n+]2ccsc2C)c(Cl)c1
• InChI: InChI=1S/C32H44ClN3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-28-19-20-31(29(33)24-28)35-32(37)34-30-18-15-14-17-27(30)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)/p+1
• InChIKey: BLKRFQCFFMGTNM-UHFFFAOYSA-O
• XLogP: 9.77
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.25
LogP ≤ 5	9.77
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-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea?

The IUPAC name of 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea (CID 19924011) is 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea.

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

The canonical SMILES for 1-(2-chloro-4-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea is CCCCCCCCCCCCCCOc1ccc(NC(=O)Nc2ccccc2C[n+]2ccsc2C)c(Cl)c1.

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

The InChIKey is BLKRFQCFFMGTNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H44ClN3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-28-19-20-31(29(33)24-28)35-32(37)34-30-18-15-14-17-27(30)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)/p+1.

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

1-(2-chloro-4-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea has a molecular weight of 571.25 g/mol, XLogP of 9.77, 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-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 19924011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).