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

C24H42N2O3 — CID 139953422

About 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

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 (PubChem CID 139953422) has the molecular formula C24H42N2O3 and a molecular weight of 406.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139953422
• Molecular Formula: C24H42N2O3
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.32
• IUPAC Name: 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
• SMILES: CCCCCCN(C)C1COCC(N(C)CCCCCC)Oc2ccc(cc2)O1
• InChI: InChI=1S/C24H42N2O3/c1-5-7-9-11-17-25(3)23-19-27-20-24(26(4)18-12-10-8-6-2)29-22-15-13-21(28-23)14-16-22/h13-16,23-24H,5-12,17-20H2,1-4H3
• InChIKey: BAUQAEOCBMOQQM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCN(C)C1COCC(N(C)CCCCCC)Oc2ccc(cc2)O1.

What is the InChIKey of 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?

The InChIKey is BAUQAEOCBMOQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O3/c1-5-7-9-11-17-25(3)23-19-27-20-24(26(4)18-12-10-8-6-2)29-22-15-13-21(28-23)14-16-22/h13-16,23-24H,5-12,17-20H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 406.61 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139953422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).