4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline

C26H25ClN6O2+2 — CID 56843392

About 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline

4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline (PubChem CID 56843392) has the molecular formula C26H25ClN6O2+2 and a molecular weight of 488.98 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline.

Molecular Properties

• Compound Name: 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline
• PubChem CID: 56843392
• Molecular Formula: C26H25ClN6O2+2
• Molecular Weight: 488.98 g/mol
• Exact Mass: 488.17
• IUPAC Name: 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline
• SMILES: O=[N+]([O-])c1ccc(/N=N/c2ccc(N(CC[n+]3ccccc3)CC[n+]3ccccc3)cc2)c(Cl)c1
• InChI: InChI=1S/C26H25ClN6O2/c27-25-21-24(33(34)35)11-12-26(25)29-28-22-7-9-23(10-8-22)32(19-17-30-13-3-1-4-14-30)20-18-31-15-5-2-6-16-31/h1-16,21H,17-20H2/q+2/b29-28+
• InChIKey: DNDLUKGHJMBXOW-ZQHSETAFSA-N
• XLogP: 5.45
• TPSA: 78.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.98
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline?

The IUPAC name of 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline (CID 56843392) is 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline.

What is the SMILES notation for 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline?

The canonical SMILES for 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline is O=[N+]([O-])c1ccc(/N=N/c2ccc(N(CC[n+]3ccccc3)CC[n+]3ccccc3)cc2)c(Cl)c1.

What is the InChIKey of 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline?

The InChIKey is DNDLUKGHJMBXOW-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c27-25-21-24(33(34)35)11-12-26(25)29-28-22-7-9-23(10-8-22)32(19-17-30-13-3-1-4-14-30)20-18-31-15-5-2-6-16-31/h1-16,21H,17-20H2/q+2/b29-28+.

What are the key properties of 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline?

4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline has a molecular weight of 488.98 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline is sourced from PubChem (CID 56843392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).