3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine

C30H54N2O3 — CID 139952475

IUPAC3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine
SMILESCCCCCCCCCN(CC)C1Oc2cccc(c2)OC(N(CC)CCCCCCCCC)O1
InChIInChI=1S/C30H54N2O3/c1-5-9-11-13-15-17-19-24-31(7-3)29-33-27-22-21-23-28(26-27)34-30(35-29)32(8-4)25-20-18-16-14-12-10-6-2/h21-23,26,29-30H,5-20,24-25H2,1-4H3
InChIKeyIDCRHBUIVQVEDT-UHFFFAOYSA-N
MW490.77 g/mol
LogP8.19
Rot. Bonds20

About 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine

3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine (PubChem CID 139952475) has the molecular formula C30H54N2O3 and a molecular weight of 490.77 g/mol. Its IUPAC name is 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine
PubChem CID139952475
Molecular FormulaC30H54N2O3
Molecular Weight490.77 g/mol
Exact Mass490.41
IUPAC Name3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine
SMILESCCCCCCCCCN(CC)C1Oc2cccc(c2)OC(N(CC)CCCCCCCCC)O1
InChIInChI=1S/C30H54N2O3/c1-5-9-11-13-15-17-19-24-31(7-3)29-33-27-22-21-23-28(26-27)34-30(35-29)32(8-4)25-20-18-16-14-12-10-6-2/h21-23,26,29-30H,5-20,24-25H2,1-4H3
InChIKeyIDCRHBUIVQVEDT-UHFFFAOYSA-N
XLogP8.19
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine with MolForge

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Related Compounds

2-N,4-N-didecyl-2-N,4-N-diethyl-1,3,5-benzotrioxepine-2,4-diamine
CID 139952563
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
3-N,9-N-didodecyl-3-N,9-N-diethyl-2,6,10-trioxabicyclo[9.3.1]pentadeca-1(15),11,13-triene-3,9-diamine
CID 139953538
3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-diamine
CID 139953202
3-N,5-N-dimethyl-3-N,5-N-di(pentadecyl)-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine
CID 139953563
3-N,5-N-didodecyl-3-N,5-N-dimethyl-2,4,6-trioxabicyclo[5.2.2]undeca-1(9),7,10-triene-3,5-diamine
CID 139953299
2-N,6-N-didecyl-2-N,6-N-diethyl-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-2,6-diamine
CID 139953221
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
3-N,11-N-diethyl-3-N,11-N-di(pentadecyl)-2,7,12-trioxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,11-diamine
CID 139952573
1,3-di(tetradecyl)benzene
CID 91053224
3-N,7-N-dihexyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine
CID 139953422
3-N,7-N-dihexadecyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.2.2]trideca-1(11),9,12-triene-3,7-diamine
CID 139952405

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine?
The IUPAC name of 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine (CID 139952475) is 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine.
What is the SMILES notation for 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine?
The canonical SMILES for 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine is CCCCCCCCCN(CC)C1Oc2cccc(c2)OC(N(CC)CCCCCCCCC)O1.
What is the InChIKey of 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine?
The InChIKey is IDCRHBUIVQVEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O3/c1-5-9-11-13-15-17-19-24-31(7-3)29-33-27-22-21-23-28(26-27)34-30(35-29)32(8-4)25-20-18-16-14-12-10-6-2/h21-23,26,29-30H,5-20,24-25H2,1-4H3.
What are the key properties of 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine?
3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine has a molecular weight of 490.77 g/mol, XLogP of 8.19, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-diethyl-3-N,5-N-di(nonyl)-2,4,6-trioxabicyclo[5.3.1]undeca-1(11),7,9-triene-3,5-diamine is sourced from PubChem (CID 139952475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).