dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate

C24H38N2O4 — CID 174649188

IUPACdioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate
SMILESCCCCCCCCOC(=O)C12C=CC=CC1(C(=O)OCCCCCCCC)N=N2
InChIInChI=1S/C24H38N2O4/c1-3-5-7-9-11-15-19-29-21(27)23-17-13-14-18-24(23,26-25-23)22(28)30-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyMFYIWPWPJFMHGC-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.86
Rot. Bonds16

About dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate

dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate (PubChem CID 174649188) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate.

Molecular Properties

Compound Namedioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate
PubChem CID174649188
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Namedioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate
SMILESCCCCCCCCOC(=O)C12C=CC=CC1(C(=O)OCCCCCCCC)N=N2
InChIInChI=1S/C24H38N2O4/c1-3-5-7-9-11-15-19-29-21(27)23-17-13-14-18-24(23,26-25-23)22(28)30-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKeyMFYIWPWPJFMHGC-UHFFFAOYSA-N
XLogP5.86
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate with MolForge

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Related Compounds

nonyl 3-methylbutanoate
CID 5463914
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
ditridecyl oxalate
CID 18377796
dioctyl 1,3-benzodioxole-2,2-dicarboxylate
CID 139836518
hexacosyl 2-hydroxyacetate
CID 156789960
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
dodecyl 3-hydroxybutanoate
CID 18955122
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356

Frequently Asked Questions

What is the IUPAC name of dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate?
The IUPAC name of dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate (CID 174649188) is dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate.
What is the SMILES notation for dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate?
The canonical SMILES for dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate is CCCCCCCCOC(=O)C12C=CC=CC1(C(=O)OCCCCCCCC)N=N2.
What is the InChIKey of dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate?
The InChIKey is MFYIWPWPJFMHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-3-5-7-9-11-15-19-29-21(27)23-17-13-14-18-24(23,26-25-23)22(28)30-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate?
dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate has a molecular weight of 418.58 g/mol, XLogP of 5.86, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate is sourced from PubChem (CID 174649188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).