5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate

C26H19N7O5S — CID 134164447

About 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate

5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate (PubChem CID 134164447) has the molecular formula C26H19N7O5S and a molecular weight of 541.55 g/mol. Its IUPAC name is 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate.

Molecular Properties

• Compound Name: 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate
• PubChem CID: 134164447
• Molecular Formula: C26H19N7O5S
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.12
• IUPAC Name: 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate
• SMILES: Cc1ccc(/N=N/c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)[O-])c2)cc1
• InChI: InChI=1S/C26H19N7O5S/c1-18-7-9-20(10-8-18)27-28-21-11-16-24(25(17-21)39(36,37)38)32-30-26(19-5-3-2-4-6-19)29-31(32)22-12-14-23(15-13-22)33(34)35/h2-17H,1H3/b28-27+
• InChIKey: HHNBNPVHHIGVKE-BYYHNAKLSA-N
• XLogP: 4.75
• TPSA: 159.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate?

The IUPAC name of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate (CID 134164447) is 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate.

What is the SMILES notation for 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate?

The canonical SMILES for 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate is Cc1ccc(/N=N/c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)[O-])c2)cc1.

What is the InChIKey of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate?

The InChIKey is HHNBNPVHHIGVKE-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H19N7O5S/c1-18-7-9-20(10-8-18)27-28-21-11-16-24(25(17-21)39(36,37)38)32-30-26(19-5-3-2-4-6-19)29-31(32)22-12-14-23(15-13-22)33(34)35/h2-17H,1H3/b28-27+.

What are the key properties of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate?

5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate has a molecular weight of 541.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate is sourced from PubChem (CID 134164447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).