CID 21130999

H3N39 — CID 21130999

About CID 21130999

CID 21130999 (PubChem CID 21130999) has the molecular formula H3N39 and a molecular weight of 549.30 g/mol.

Molecular Properties

• Compound Name: CID 21130999
• PubChem CID: 21130999
• Molecular Formula: H3N39
• Molecular Weight: 549.30 g/mol
• Exact Mass: 549.14
• 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=N/N=N/N=N/N=N/N=N/N=N/N=N/N
• InChI: InChI=1S/H3N39/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h(H3,1,2,5,6,9,10,13,14,17,18,21,22,25,26,29,30,33,34,37,38)
• InChIKey: JQCXTIFTHSIXMI-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 507.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.30
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 21130999?

The IUPAC name of CID 21130999 (CID 21130999) is not available.

What is the SMILES notation for CID 21130999?

The canonical SMILES for CID 21130999 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=N/N=N/N=N/N=N/N=N/N=N/N=N/N.

What is the InChIKey of CID 21130999?

The InChIKey is JQCXTIFTHSIXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/H3N39/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h(H3,1,2,5,6,9,10,13,14,17,18,21,22,25,26,29,30,33,34,37,38).

What are the key properties of CID 21130999?

CID 21130999 has a molecular weight of 549.30 g/mol, XLogP of 6.50, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 21130999 is sourced from PubChem (CID 21130999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).