N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

C42H67N3O6 — CID 3327241

About N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 3327241) has the molecular formula C42H67N3O6 and a molecular weight of 710.01 g/mol. Its IUPAC name is N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 3327241
• Molecular Formula: C42H67N3O6
• Molecular Weight: 710.01 g/mol
• Exact Mass: 709.50
• IUPAC Name: N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
• SMILES: CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)O1
• InChI: InChI=1S/C42H67N3O6/c1-3-5-7-9-13-17-29-45(30-18-14-10-8-6-4-2)32-38-31-39(35-23-21-34(33-46)22-24-35)51-42(50-38)36-25-27-37(28-26-36)43-40(47)19-15-11-12-16-20-41(48)44-49/h21-28,38-39,42,46,49H,3-20,29-33H2,1-2H3,(H,43,47)(H,44,48)
• InChIKey: PRZWSNMEFXSRSU-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.01
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide (CID 3327241) is N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide.

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

The canonical SMILES for N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)O1.

What is the InChIKey of N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is PRZWSNMEFXSRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67N3O6/c1-3-5-7-9-13-17-29-45(30-18-14-10-8-6-4-2)32-38-31-39(35-23-21-34(33-46)22-24-35)51-42(50-38)36-25-27-37(28-26-36)43-40(47)19-15-11-12-16-20-41(48)44-49/h21-28,38-39,42,46,49H,3-20,29-33H2,1-2H3,(H,43,47)(H,44,48).

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

N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 710.01 g/mol, XLogP of 9.53, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 3327241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).