1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide

C28H42N4O2 — CID 45484722

IUPAC1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide
SMILESON/C(CCCCCCCCCCCC/C(=N\Cc1ccccc1)NO)=N\Cc1ccccc1
InChIInChI=1S/C28H42N4O2/c33-31-27(29-23-25-17-11-9-12-18-25)21-15-7-5-3-1-2-4-6-8-16-22-28(32-34)30-24-26-19-13-10-14-20-26/h9-14,17-20,33-34H,1-8,15-16,21-24H2,(H,29,31)(H,30,32)
InChIKeyVTPPBIQOQKJXIM-UHFFFAOYSA-N
MW466.67 g/mol
LogP6.82
Rot. Bonds17

About 1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide

1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide (PubChem CID 45484722) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide.

Molecular Properties

Compound Name1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide
PubChem CID45484722
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC Name1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide
SMILESON/C(CCCCCCCCCCCC/C(=N\Cc1ccccc1)NO)=N\Cc1ccccc1
InChIInChI=1S/C28H42N4O2/c33-31-27(29-23-25-17-11-9-12-18-25)21-15-7-5-3-1-2-4-6-8-16-22-28(32-34)30-24-26-19-13-10-14-20-26/h9-14,17-20,33-34H,1-8,15-16,21-24H2,(H,29,31)(H,30,32)
InChIKeyVTPPBIQOQKJXIM-UHFFFAOYSA-N
XLogP6.82
TPSA89.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide?
The IUPAC name of 1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide (CID 45484722) is 1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide.
What is the SMILES notation for 1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide?
The canonical SMILES for 1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide is ON/C(CCCCCCCCCCCC/C(=N\Cc1ccccc1)NO)=N\Cc1ccccc1.
What is the InChIKey of 1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide?
The InChIKey is VTPPBIQOQKJXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2/c33-31-27(29-23-25-17-11-9-12-18-25)21-15-7-5-3-1-2-4-6-8-16-22-28(32-34)30-24-26-19-13-10-14-20-26/h9-14,17-20,33-34H,1-8,15-16,21-24H2,(H,29,31)(H,30,32).
What are the key properties of 1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide?
1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide has a molecular weight of 466.67 g/mol, XLogP of 6.82, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',14-N'-dibenzyl-1-N,14-N-dihydroxytetradecanediimidamide is sourced from PubChem (CID 45484722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).