4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide

C31H30BrN7 — CID 87486390

About 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide

4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide (PubChem CID 87486390) has the molecular formula C31H30BrN7 and a molecular weight of 580.53 g/mol. Its IUPAC name is 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide.

Molecular Properties

• Compound Name: 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide
• PubChem CID: 87486390
• Molecular Formula: C31H30BrN7
• Molecular Weight: 580.53 g/mol
• Exact Mass: 579.17
• IUPAC Name: 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide
• SMILES: Cc1nc2n(C)c3ccccc3n2c1C(c1ccc(N(C)C)cc1)=c1c(C)nc2n1c1ccccc1[n+]2C.[Br-]
• InChI: InChI=1S/C31H30N7.BrH/c1-19-28(37-25-13-9-7-11-23(25)35(5)30(37)32-19)27(21-15-17-22(18-16-21)34(3)4)29-20(2)33-31-36(6)24-12-8-10-14-26(24)38(29)31;/h7-18H,1-6H3;1H/q+1;/p-1
• InChIKey: FBXSUDGEXIVAHA-UHFFFAOYSA-M
• XLogP: 1.10
• TPSA: 46.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide?

The IUPAC name of 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide (CID 87486390) is 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide.

What is the SMILES notation for 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide?

The canonical SMILES for 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide is Cc1nc2n(C)c3ccccc3n2c1C(c1ccc(N(C)C)cc1)=c1c(C)nc2n1c1ccccc1[n+]2C.[Br-].

What is the InChIKey of 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide?

The InChIKey is FBXSUDGEXIVAHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30N7.BrH/c1-19-28(37-25-13-9-7-11-23(25)35(5)30(37)32-19)27(21-15-17-22(18-16-21)34(3)4)29-20(2)33-31-36(6)24-12-8-10-14-26(24)38(29)31;/h7-18H,1-6H3;1H/q+1;/p-1.

What are the key properties of 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide?

4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide has a molecular weight of 580.53 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dimethylimidazo[1,2-a]benzimidazol-4-ium-1-ylidene)-(2,4-dimethylimidazo[1,2-a]benzimidazol-1-yl)methyl]-N,N-dimethylaniline bromide is sourced from PubChem (CID 87486390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).