CID 176616511

H3N25O25S2 — CID 176616511

About CID 176616511

CID 176616511 (PubChem CID 176616511) has the molecular formula H3N25O25S2 and a molecular weight of 817.31 g/mol.

Molecular Properties

• Compound Name: CID 176616511
• PubChem CID: 176616511
• Molecular Formula: H3N25O25S2
• Molecular Weight: 817.31 g/mol
• Exact Mass: 816.92
• IUPAC Name: —
• SMILES: [H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N(OOOOOOOOOOOOS)OOOOOOOOOOOOOS
• InChI: InChI=1S/H3N25O25S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27-29-31-33-35-37-39-41-43-45-47-49-51)26-28-30-32-34-36-38-40-42-44-46-48-50-52/h1,51-52H/b2-1+,4-3+,6-5+,8-7+,10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+,24-23+
• InChIKey: BYLFRWMYKNUXCL-CEXNEKQYSA-N
• XLogP: 3.25
• TPSA: 542.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.31
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 176616511?

The IUPAC name of CID 176616511 (CID 176616511) is not available.

What is the SMILES notation for CID 176616511?

The canonical SMILES for CID 176616511 is [H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N(OOOOOOOOOOOOS)OOOOOOOOOOOOOS.

What is the InChIKey of CID 176616511?

The InChIKey is BYLFRWMYKNUXCL-CEXNEKQYSA-N. The full InChI is InChI=1S/H3N25O25S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27-29-31-33-35-37-39-41-43-45-47-49-51)26-28-30-32-34-36-38-40-42-44-46-48-50-52/h1,51-52H/b2-1+,4-3+,6-5+,8-7+,10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+,24-23+.

What are the key properties of CID 176616511?

CID 176616511 has a molecular weight of 817.31 g/mol, XLogP of 3.25, 37 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176616511 is sourced from PubChem (CID 176616511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).