3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C26H24F6N4O5 — CID 87951182

About 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87951182) has the molecular formula C26H24F6N4O5 and a molecular weight of 586.49 g/mol. Its IUPAC name is 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87951182
• Molecular Formula: C26H24F6N4O5
• Molecular Weight: 586.49 g/mol
• Exact Mass: 586.17
• IUPAC Name: 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(COCc2ccccc2-c2cccc(/C(N)=N/[H])c2)cc1
• InChI: InChI=1S/C22H22N4O.2C2HF3O2/c23-21(24)16-10-8-15(9-11-16)13-27-14-19-4-1-2-7-20(19)17-5-3-6-18(12-17)22(25)26;2*3-2(4,5)1(6)7/h1-12H,13-14H2,(H3,23,24)(H3,25,26);2*(H,6,7)
• InChIKey: NHZHFUCBGCNEDS-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 183.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.49
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87951182) is 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(COCc2ccccc2-c2cccc(/C(N)=N/[H])c2)cc1.

What is the InChIKey of 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NHZHFUCBGCNEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O.2C2HF3O2/c23-21(24)16-10-8-15(9-11-16)13-27-14-19-4-1-2-7-20(19)17-5-3-6-18(12-17)22(25)26;2*3-2(4,5)1(6)7/h1-12H,13-14H2,(H3,23,24)(H3,25,26);2*(H,6,7).

What are the key properties of 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.49 g/mol, XLogP of 4.91, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87951182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).