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

C39H55Cl2N3O4 — CID 4086894

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

N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (PubChem CID 4086894) has the molecular formula C39H55Cl2N3O4 and a molecular weight of 700.79 g/mol. Its IUPAC name is N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• PubChem CID: 4086894
• Molecular Formula: C39H55Cl2N3O4
• Molecular Weight: 700.79 g/mol
• Exact Mass: 699.36
• IUPAC Name: N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2OC(Cn3cnc(Cl)c3Cl)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C39H55Cl2N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-35(46)42-25-30-17-23-33(24-18-30)39-47-34(26-44-28-43-37(40)38(44)41)29(2)36(48-39)32-21-19-31(27-45)20-22-32/h17-24,28-29,34,36,39,45H,3-16,25-27H2,1-2H3,(H,42,46)
• InChIKey: OLAZRROWBJXJPU-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	10.27
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]-5-methyl-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]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (CID 4086894) is N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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]-5-methyl-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]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2OC(Cn3cnc(Cl)c3Cl)C(C)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is OLAZRROWBJXJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55Cl2N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-35(46)42-25-30-17-23-33(24-18-30)39-47-34(26-44-28-43-37(40)38(44)41)29(2)36(48-39)32-21-19-31(27-45)20-22-32/h17-24,28-29,34,36,39,45H,3-16,25-27H2,1-2H3,(H,42,46).

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

N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide has a molecular weight of 700.79 g/mol, XLogP of 10.27, 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]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is sourced from PubChem (CID 4086894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).