3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine

C32H58N2O3 — CID 139952767

IUPAC3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine
SMILESCCCCCCCCN(CC)C1CCOCCC(N(CC)CCCCCCCC)Oc2cccc(c2)O1
InChIInChI=1S/C32H58N2O3/c1-5-9-11-13-15-17-24-33(7-3)31-22-26-35-27-23-32(37-30-21-19-20-29(28-30)36-31)34(8-4)25-18-16-14-12-10-6-2/h19-21,28,31-32H,5-18,22-27H2,1-4H3
InChIKeyVQGWYDCPUUOCSA-UHFFFAOYSA-N
MW518.83 g/mol
LogP8.27
Rot. Bonds18

About 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine

3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine (PubChem CID 139952767) has the molecular formula C32H58N2O3 and a molecular weight of 518.83 g/mol. Its IUPAC name is 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine.

Molecular Properties

Compound Name3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine
PubChem CID139952767
Molecular FormulaC32H58N2O3
Molecular Weight518.83 g/mol
Exact Mass518.44
IUPAC Name3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine
SMILESCCCCCCCCN(CC)C1CCOCCC(N(CC)CCCCCCCC)Oc2cccc(c2)O1
InChIInChI=1S/C32H58N2O3/c1-5-9-11-13-15-17-24-33(7-3)31-22-26-35-27-23-32(37-30-21-19-20-29(28-30)36-31)34(8-4)25-18-16-14-12-10-6-2/h19-21,28,31-32H,5-18,22-27H2,1-4H3
InChIKeyVQGWYDCPUUOCSA-UHFFFAOYSA-N
XLogP8.27
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.83
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine?
The IUPAC name of 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine (CID 139952767) is 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine.
What is the SMILES notation for 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine?
The canonical SMILES for 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine is CCCCCCCCN(CC)C1CCOCCC(N(CC)CCCCCCCC)Oc2cccc(c2)O1.
What is the InChIKey of 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine?
The InChIKey is VQGWYDCPUUOCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O3/c1-5-9-11-13-15-17-24-33(7-3)31-22-26-35-27-23-32(37-30-21-19-20-29(28-30)36-31)34(8-4)25-18-16-14-12-10-6-2/h19-21,28,31-32H,5-18,22-27H2,1-4H3.
What are the key properties of 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine?
3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine has a molecular weight of 518.83 g/mol, XLogP of 8.27, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,9-N-diethyl-3-N,9-N-dioctyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine is sourced from PubChem (CID 139952767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).