copper;carbanide;dimethylazanide;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

C35H65CuN9 — CID 173397857

About copper;carbanide;dimethylazanide;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

copper;carbanide;dimethylazanide;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 (PubChem CID 173397857) has the molecular formula C35H65CuN9 and a molecular weight of 675.51 g/mol. Its IUPAC name is copper;carbanide;dimethylazanide;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.

Molecular Properties

• Compound Name: copper;carbanide;dimethylazanide;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
• PubChem CID: 173397857
• Molecular Formula: C35H65CuN9
• Molecular Weight: 675.51 g/mol
• Exact Mass: 674.47
• IUPAC Name: copper;carbanide;dimethylazanide;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
• SMILES: C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.C[N-]C.[CH3-].[Cu+2]
• InChI: InChI=1S/C32H56N8.C2H6N.CH3.Cu/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;1-3-2;;/h17-40H,1-16H2;1-2H3;1H3;/q;2*-1;+2
• InChIKey: AZTHPKWUOXZGCT-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 110.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.51
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;carbanide;dimethylazanide;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?

The IUPAC name of copper;carbanide;dimethylazanide;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 (CID 173397857) is copper;carbanide;dimethylazanide;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.

What is the SMILES notation for copper;carbanide;dimethylazanide;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?

The canonical SMILES for copper;carbanide;dimethylazanide;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 is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.C[N-]C.[CH3-].[Cu+2].

What is the InChIKey of copper;carbanide;dimethylazanide;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?

The InChIKey is AZTHPKWUOXZGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8.C2H6N.CH3.Cu/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;1-3-2;;/h17-40H,1-16H2;1-2H3;1H3;/q;2*-1;+2.

What are the key properties of copper;carbanide;dimethylazanide;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?

copper;carbanide;dimethylazanide;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 has a molecular weight of 675.51 g/mol, XLogP of 3.67, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for copper;carbanide;dimethylazanide;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 is sourced from PubChem (CID 173397857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).