N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

C38H53Cl2N3O4 — CID 4149379

About N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (PubChem CID 4149379) has the molecular formula C38H53Cl2N3O4 and a molecular weight of 686.77 g/mol. Its IUPAC name is N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• PubChem CID: 4149379
• Molecular Formula: C38H53Cl2N3O4
• Molecular Weight: 686.77 g/mol
• Exact Mass: 685.34
• IUPAC Name: N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H53Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-35(45)41-25-29-16-22-32(23-17-29)38-46-33(26-43-28-42-36(39)37(43)40)24-34(47-38)31-20-18-30(27-44)19-21-31/h16-23,28,33-34,38,44H,2-15,24-27H2,1H3,(H,41,45)
• InChIKey: JAXRVCWWFNMUJO-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The IUPAC name of N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (CID 4149379) is N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

What is the SMILES notation for N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The canonical SMILES for N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The InChIKey is JAXRVCWWFNMUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-35(45)41-25-29-16-22-32(23-17-29)38-46-33(26-43-28-42-36(39)37(43)40)24-34(47-38)31-20-18-30(27-44)19-21-31/h16-23,28,33-34,38,44H,2-15,24-27H2,1H3,(H,41,45).

What are the key properties of N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide has a molecular weight of 686.77 g/mol, XLogP of 10.03, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is sourced from PubChem (CID 4149379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).