3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine

C28H50N2O3 — CID 139952781

IUPAC3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine
SMILESCCCCCCN(CC)C1CCOCCC(N(CC)CCCCCC)Oc2ccc(cc2)O1
InChIInChI=1S/C28H50N2O3/c1-5-9-11-13-21-29(7-3)27-19-23-31-24-20-28(30(8-4)22-14-12-10-6-2)33-26-17-15-25(32-27)16-18-26/h15-18,27-28H,5-14,19-24H2,1-4H3
InChIKeyCEUFUFHWEHONCK-UHFFFAOYSA-N
MW462.72 g/mol
LogP6.71
Rot. Bonds14

About 3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine

3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine (PubChem CID 139952781) has the molecular formula C28H50N2O3 and a molecular weight of 462.72 g/mol. Its IUPAC name is 3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine.

Molecular Properties

Compound Name3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine
PubChem CID139952781
Molecular FormulaC28H50N2O3
Molecular Weight462.72 g/mol
Exact Mass462.38
IUPAC Name3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine
SMILESCCCCCCN(CC)C1CCOCCC(N(CC)CCCCCC)Oc2ccc(cc2)O1
InChIInChI=1S/C28H50N2O3/c1-5-9-11-13-21-29(7-3)27-19-23-31-24-20-28(30(8-4)22-14-12-10-6-2)33-26-17-15-25(32-27)16-18-26/h15-18,27-28H,5-14,19-24H2,1-4H3
InChIKeyCEUFUFHWEHONCK-UHFFFAOYSA-N
XLogP6.71
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.71
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-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-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-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine?
The IUPAC name of 3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine (CID 139952781) is 3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine.
What is the SMILES notation for 3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine?
The canonical SMILES for 3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine is CCCCCCN(CC)C1CCOCCC(N(CC)CCCCCC)Oc2ccc(cc2)O1.
What is the InChIKey of 3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine?
The InChIKey is CEUFUFHWEHONCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O3/c1-5-9-11-13-21-29(7-3)27-19-23-31-24-20-28(30(8-4)22-14-12-10-6-2)33-26-17-15-25(32-27)16-18-26/h15-18,27-28H,5-14,19-24H2,1-4H3.
What are the key properties of 3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine?
3-N,9-N-diethyl-3-N,9-N-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine has a molecular weight of 462.72 g/mol, XLogP of 6.71, 14 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-dihexyl-2,6,10-trioxabicyclo[9.2.2]pentadeca-1(13),11,14-triene-3,9-diamine is sourced from PubChem (CID 139952781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).