N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride

C39H48Cl2N14O5 — CID 158354825

About N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride

N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride (PubChem CID 158354825) has the molecular formula C39H48Cl2N14O5 and a molecular weight of 863.81 g/mol. Its IUPAC name is N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride.

Molecular Properties

• Compound Name: N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride
• PubChem CID: 158354825
• Molecular Formula: C39H48Cl2N14O5
• Molecular Weight: 863.81 g/mol
• Exact Mass: 862.33
• IUPAC Name: N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride
• SMILES: COc1ccc(/N=N/c2n(C)cc[n+]2C)cc1.Cn1cc[n+](C)c1/N=N/c1ccc(NCCNc2ccc([N+](=O)[O-])cc2)cc1.NCCNc1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C19H21N7O2.C12H15N4O.C8H11N3O2.2ClH/c1-24-13-14-25(2)19(24)23-22-17-5-3-15(4-6-17)20-11-12-21-16-7-9-18(10-8-16)26(27)28;1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;9-5-6-10-7-1-3-8(4-2-7)11(12)13;;/h3-10,13-14,21H,11-12H2,1-2H3;4-9H,1-3H3;1-4,10H,5-6,9H2;2*1H/q;+1;;;/p-1
• InChIKey: MBDRDSBOMKDLPB-UHFFFAOYSA-M
• XLogP: 0.94
• TPSA: 224.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.81
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride?

The IUPAC name of N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride (CID 158354825) is N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride.

What is the SMILES notation for N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride?

The canonical SMILES for N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride is COc1ccc(/N=N/c2n(C)cc[n+]2C)cc1.Cn1cc[n+](C)c1/N=N/c1ccc(NCCNc2ccc([N+](=O)[O-])cc2)cc1.NCCNc1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-].

What is the InChIKey of N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride?

The InChIKey is MBDRDSBOMKDLPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N7O2.C12H15N4O.C8H11N3O2.2ClH/c1-24-13-14-25(2)19(24)23-22-17-5-3-15(4-6-17)20-11-12-21-16-7-9-18(10-8-16)26(27)28;1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;9-5-6-10-7-1-3-8(4-2-7)11(12)13;;/h3-10,13-14,21H,11-12H2,1-2H3;4-9H,1-3H3;1-4,10H,5-6,9H2;2*1H/q;+1;;;/p-1.

What are the key properties of N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride?

N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride has a molecular weight of 863.81 g/mol, XLogP of 0.94, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride is sourced from PubChem (CID 158354825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).