CID 14006

C22H14N6Na2O9S2 — CID 14006

About CID 14006

CID 14006 (PubChem CID 14006) has the molecular formula C22H14N6Na2O9S2 and a molecular weight of 616.50 g/mol. Its IUPAC name is disodium;4-imino-3-[(4-nitrophenyl)hydrazinylidene]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: CID 14006
• PubChem CID: 14006
• Molecular Formula: C22H14N6Na2O9S2
• Molecular Weight: 616.50 g/mol
• Exact Mass: 616.01
• IUPAC Name: disodium;4-imino-3-[(4-nitrophenyl)hydrazinylidene]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
• SMILES: C1=CC=C(C=C1)NN=C2C(=CC3=C(C2=O)C(=N)C(=NNC4=CC=C(C=C4)[N+](=O)[O-])C(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChIKey: XEOJHCMDYSXAPG-UHFFFAOYSA-L
• XLogP: N/A
• TPSA: 267.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: 1420

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}