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

C34H48N3O3S+ — CID 19924027

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

1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea (PubChem CID 19924027) has the molecular formula C34H48N3O3S+ and a molecular weight of 578.84 g/mol. Its IUPAC name is 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
• PubChem CID: 19924027
• Molecular Formula: C34H48N3O3S+
• Molecular Weight: 578.84 g/mol
• Exact Mass: 578.34
• IUPAC Name: 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
• SMILES: CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cccc1C(C)=O
• InChI: InChI=1S/C34H47N3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-40-33-31(28(3)38)17-16-18-32(33)36-34(39)35-30-21-19-29(20-22-30)25-37-24-27(2)41-26-37/h16-22,24,26H,4-15,23,25H2,1-3H3,(H-,35,36,39)/p+1
• InChIKey: YTKSWOTZMGKAQR-UHFFFAOYSA-O
• XLogP: 9.32
• TPSA: 71.31 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	578.84
LogP ≤ 5	9.32
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-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea?

The IUPAC name of 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea (CID 19924027) is 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea.

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

The canonical SMILES for 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea is CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(C[n+]3csc(C)c3)cc2)cccc1C(C)=O.

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

The InChIKey is YTKSWOTZMGKAQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H47N3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-40-33-31(28(3)38)17-16-18-32(33)36-34(39)35-30-21-19-29(20-22-30)25-37-24-27(2)41-26-37/h16-22,24,26H,4-15,23,25H2,1-3H3,(H-,35,36,39)/p+1.

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

1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea has a molecular weight of 578.84 g/mol, XLogP of 9.32, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 19924027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).