6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine

C42H43AlN4O3 — CID 21051668

About 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine

6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine (PubChem CID 21051668) has the molecular formula C42H43AlN4O3 and a molecular weight of 678.81 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine.

Molecular Properties

• Compound Name: 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
• PubChem CID: 21051668
• Molecular Formula: C42H43AlN4O3
• Molecular Weight: 678.81 g/mol
• Exact Mass: 678.32
• IUPAC Name: 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
• SMILES: C1=CC2CCC1CC2CCCCCCNCc1ccc(O[Al](Oc2cccc3cccnc23)Oc2cccc3cccnc23)c2ncccc12
• InChI: InChI=1S/C24H32N2O.2C9H7NO.Al/c27-23-13-12-21(22-7-5-15-26-24(22)23)17-25-14-4-2-1-3-6-20-16-18-8-10-19(20)11-9-18;2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h5,7-8,10,12-13,15,18-20,25,27H,1-4,6,9,11,14,16-17H2;2*1-6,11H;/q;;;+3/p-3
• InChIKey: CPKKXMWIKBHIRG-UHFFFAOYSA-K
• XLogP: 9.50
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?

The IUPAC name of 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine (CID 21051668) is 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine.

What is the SMILES notation for 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?

The canonical SMILES for 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine is C1=CC2CCC1CC2CCCCCCNCc1ccc(O[Al](Oc2cccc3cccnc23)Oc2cccc3cccnc23)c2ncccc12.

What is the InChIKey of 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?

The InChIKey is CPKKXMWIKBHIRG-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H32N2O.2C9H7NO.Al/c27-23-13-12-21(22-7-5-15-26-24(22)23)17-25-14-4-2-1-3-6-20-16-18-8-10-19(20)11-9-18;2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h5,7-8,10,12-13,15,18-20,25,27H,1-4,6,9,11,14,16-17H2;2*1-6,11H;/q;;;+3/p-3.

What are the key properties of 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?

6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine has a molecular weight of 678.81 g/mol, XLogP of 9.50, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine is sourced from PubChem (CID 21051668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).