4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate

C27H35N7O2 — CID 88631609

About 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate

4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate (PubChem CID 88631609) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate.

Molecular Properties

• Compound Name: 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
• PubChem CID: 88631609
• Molecular Formula: C27H35N7O2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.29
• IUPAC Name: 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
• SMILES: CC(=O)[O-].CN(C)C=Cc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1N=Cc1ccc(N(C)C)cc1
• InChI: InChI=1S/C25H32N7.C2H4O2/c1-28(2)16-15-25-31(26-19-21-7-11-23(12-8-21)29(3)4)17-18-32(25)27-20-22-9-13-24(14-10-22)30(5)6;1-2(3)4/h7-20H,1-6H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: JNDOGHAZKGCERY-UHFFFAOYSA-M
• XLogP: 1.96
• TPSA: 83.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate?

The IUPAC name of 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate (CID 88631609) is 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate.

What is the SMILES notation for 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate?

The canonical SMILES for 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate is CC(=O)[O-].CN(C)C=Cc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1N=Cc1ccc(N(C)C)cc1.

What is the InChIKey of 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate?

The InChIKey is JNDOGHAZKGCERY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32N7.C2H4O2/c1-28(2)16-15-25-31(26-19-21-7-11-23(12-8-21)29(3)4)17-18-32(25)27-20-22-9-13-24(14-10-22)30(5)6;1-2(3)4/h7-20H,1-6H3;1H3,(H,3,4)/q+1;/p-1.

What are the key properties of 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate?

4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate has a molecular weight of 489.62 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate is sourced from PubChem (CID 88631609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).