4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline

C39H49N12+3 — CID 172976061

About 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline

4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline (PubChem CID 172976061) has the molecular formula C39H49N12+3 and a molecular weight of 685.91 g/mol. Its IUPAC name is 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline.

Molecular Properties

• Compound Name: 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline
• PubChem CID: 172976061
• Molecular Formula: C39H49N12+3
• Molecular Weight: 685.91 g/mol
• Exact Mass: 685.42
• IUPAC Name: 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline
• SMILES: CN(/N=C/c1cc[n+](C)cc1)c1ccccc1.CN(C)c1ccc(/N=N/c2n(C)cc[n+]2C)cc1.Cc1ccc(/N=N/c2n(C)cc[n+]2C)cc1
• InChI: InChI=1S/C14H16N3.C13H18N5.C12H15N4/c1-16-10-8-13(9-11-16)12-15-17(2)14-6-4-3-5-7-14;1-16(2)12-7-5-11(6-8-12)14-15-13-17(3)9-10-18(13)4;1-10-4-6-11(7-5-10)13-14-12-15(2)8-9-16(12)3/h3-12H,1-2H3;5-10H,1-4H3;4-9H,1-3H3/q3*+1
• InChIKey: JTZUWUDEDXNGIF-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 89.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.91
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline?

The IUPAC name of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline (CID 172976061) is 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline.

What is the SMILES notation for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline?

The canonical SMILES for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline is CN(/N=C/c1cc[n+](C)cc1)c1ccccc1.CN(C)c1ccc(/N=N/c2n(C)cc[n+]2C)cc1.Cc1ccc(/N=N/c2n(C)cc[n+]2C)cc1.

What is the InChIKey of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline?

The InChIKey is JTZUWUDEDXNGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N3.C13H18N5.C12H15N4/c1-16-10-8-13(9-11-16)12-15-17(2)14-6-4-3-5-7-14;1-16(2)12-7-5-11(6-8-12)14-15-13-17(3)9-10-18(13)4;1-10-4-6-11(7-5-10)13-14-12-15(2)8-9-16(12)3/h3-12H,1-2H3;5-10H,1-4H3;4-9H,1-3H3/q3*+1.

What are the key properties of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline?

4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline has a molecular weight of 685.91 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene;N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline is sourced from PubChem (CID 172976061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).