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

C33H48N3O3S+ — CID 19923999

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

1-(4-methoxy-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea (PubChem CID 19923999) has the molecular formula C33H48N3O3S+ and a molecular weight of 566.83 g/mol. Its IUPAC name is 1-(4-methoxy-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-methoxy-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
• PubChem CID: 19923999
• Molecular Formula: C33H48N3O3S+
• Molecular Weight: 566.83 g/mol
• Exact Mass: 566.34
• IUPAC Name: 1-(4-methoxy-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
• SMILES: CCCCCCCCCCCCCCOc1cc(OC)ccc1NC(=O)Nc1ccccc1C[n+]1ccsc1C
• InChI: InChI=1S/C33H47N3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-39-32-25-29(38-3)20-21-31(32)35-33(37)34-30-19-16-15-18-28(30)26-36-22-24-40-27(36)2/h15-16,18-22,24-25H,4-14,17,23,26H2,1-3H3,(H-,34,35,37)/p+1
• InChIKey: NFXDIMJADIHAMO-UHFFFAOYSA-O
• XLogP: 9.12
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.83
LogP ≤ 5	9.12
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-(4-methoxy-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea?

The IUPAC name of 1-(4-methoxy-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea (CID 19923999) is 1-(4-methoxy-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea.

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

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

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

The InChIKey is NFXDIMJADIHAMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H47N3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-39-32-25-29(38-3)20-21-31(32)35-33(37)34-30-19-16-15-18-28(30)26-36-22-24-40-27(36)2/h15-16,18-22,24-25H,4-14,17,23,26H2,1-3H3,(H-,34,35,37)/p+1.

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

1-(4-methoxy-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea has a molecular weight of 566.83 g/mol, XLogP of 9.12, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxy-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 19923999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).