5,6-dinitro-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;gold(1+)

C32H54AuN10O4+ — CID 173456508

About 5,6-dinitro-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;gold(1+)

5,6-dinitro-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;gold(1+) (PubChem CID 173456508) has the molecular formula C32H54AuN10O4+ and a molecular weight of 839.82 g/mol. Its IUPAC name is 5,6-dinitro-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;gold(1+).

Molecular Properties

• Compound Name: 5,6-dinitro-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;gold(1+)
• PubChem CID: 173456508
• Molecular Formula: C32H54AuN10O4+
• Molecular Weight: 839.82 g/mol
• Exact Mass: 839.40
• IUPAC Name: 5,6-dinitro-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;gold(1+)
• SMILES: O=[N+]([O-])C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1[N+](=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Au+]
• InChI: InChI=1S/C32H54N10O4.Au/c43-41(44)22-14-13-21-23(24(22)42(45)46)32-39-30-20-12-6-5-11-19(20)28(37-30)35-26-16-8-2-1-7-15(16)25(33-26)34-27-17-9-3-4-10-18(17)29(36-27)38-31(21)40-32;/h15-40H,1-14H2;/q;+1
• InChIKey: IZTQKQCRNZOECS-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 182.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.82
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-dinitro-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;gold(1+)?

The IUPAC name of 5,6-dinitro-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;gold(1+) (CID 173456508) is 5,6-dinitro-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;gold(1+).

What is the SMILES notation for 5,6-dinitro-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;gold(1+)?

The canonical SMILES for 5,6-dinitro-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;gold(1+) is O=[N+]([O-])C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1[N+](=O)[O-])C1CCCCC61)C1CCCCC51)C1CCCCC41.[Au+].

What is the InChIKey of 5,6-dinitro-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;gold(1+)?

The InChIKey is IZTQKQCRNZOECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N10O4.Au/c43-41(44)22-14-13-21-23(24(22)42(45)46)32-39-30-20-12-6-5-11-19(20)28(37-30)35-26-16-8-2-1-7-15(16)25(33-26)34-27-17-9-3-4-10-18(17)29(36-27)38-31(21)40-32;/h15-40H,1-14H2;/q;+1.

What are the key properties of 5,6-dinitro-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;gold(1+)?

5,6-dinitro-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;gold(1+) has a molecular weight of 839.82 g/mol, XLogP of 1.11, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dinitro-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;gold(1+) is sourced from PubChem (CID 173456508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).