bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate)

C60H62F6N8O6 — CID 173172833

About bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate)

bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate) (PubChem CID 173172833) has the molecular formula C60H62F6N8O6 and a molecular weight of 1105.19 g/mol. Its IUPAC name is bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate)
• PubChem CID: 173172833
• Molecular Formula: C60H62F6N8O6
• Molecular Weight: 1105.19 g/mol
• Exact Mass: 1104.47
• IUPAC Name: bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate)
• SMILES: C[N+]1(C)CCN(Cc2cccc(-c3cccc(CNC(=O)c4cccc(C#N)c4)c3)c2)CC1.C[N+]1(C)CCN(Cc2cccc(-c3cccc(CNC(=O)c4cccc(C#N)c4)c3)c2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/2C28H30N4O.2C2HF3O2/c2*1-32(2)14-12-31(13-15-32)21-24-8-5-10-26(18-24)25-9-4-7-23(17-25)20-30-28(33)27-11-3-6-22(16-27)19-29;2*3-2(4,5)1(6)7/h2*3-11,16-18H,12-15,20-21H2,1-2H3;2*(H,6,7)
• InChIKey: RSOXVMJHXQBXQC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 192.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.19
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate) (CID 173172833) is bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate).

What is the SMILES notation for bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate)?

The canonical SMILES for bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate) is C[N+]1(C)CCN(Cc2cccc(-c3cccc(CNC(=O)c4cccc(C#N)c4)c3)c2)CC1.C[N+]1(C)CCN(Cc2cccc(-c3cccc(CNC(=O)c4cccc(C#N)c4)c3)c2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate)?

The InChIKey is RSOXVMJHXQBXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30N4O.2C2HF3O2/c2*1-32(2)14-12-31(13-15-32)21-24-8-5-10-26(18-24)25-9-4-7-23(17-25)20-30-28(33)27-11-3-6-22(16-27)19-29;2*3-2(4,5)1(6)7/h2*3-11,16-18H,12-15,20-21H2,1-2H3;2*(H,6,7).

What are the key properties of bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate)?

bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1105.19 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-cyano-N-[[3-[3-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]phenyl]phenyl]methyl]benzamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 173172833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).