aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate

C32H61AlN8O4 — CID 173437892

About aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate

aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate (PubChem CID 173437892) has the molecular formula C32H61AlN8O4 and a molecular weight of 648.87 g/mol. Its IUPAC name is aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate.

Molecular Properties

• Compound Name: aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate
• PubChem CID: 173437892
• Molecular Formula: C32H61AlN8O4
• Molecular Weight: 648.87 g/mol
• Exact Mass: 648.46
• IUPAC Name: aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate
• SMILES: C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O.[Al+3].[OH-].[OH-].[OH-]
• InChI: InChI=1S/C32H56N8.Al.4H2O/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;;/h17-40H,1-16H2;;4*1H2/q;+3;;;;/p-3
• InChIKey: KOSJANDQVJYEPK-UHFFFAOYSA-K
• XLogP: 0.87
• TPSA: 217.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.87
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate?

The IUPAC name of aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate (CID 173437892) is aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate.

What is the SMILES notation for aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate?

The canonical SMILES for aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O.[Al+3].[OH-].[OH-].[OH-].

What is the InChIKey of aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate?

The InChIKey is KOSJANDQVJYEPK-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H56N8.Al.4H2O/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;;/h17-40H,1-16H2;;4*1H2/q;+3;;;;/p-3.

What are the key properties of aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate?

aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate has a molecular weight of 648.87 g/mol, XLogP of 0.87, 0 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for aluminum;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;trihydroxide;hydrate is sourced from PubChem (CID 173437892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).