4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate

C32H40F3N4O3P — CID 89463050

About 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate

4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate (PubChem CID 89463050) has the molecular formula C32H40F3N4O3P and a molecular weight of 616.67 g/mol. Its IUPAC name is 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate
• PubChem CID: 89463050
• Molecular Formula: C32H40F3N4O3P
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.28
• IUPAC Name: 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.[H]/N=C(\N)N(C)CCC(C)(C)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H39N4OP.C2HF3O2/c1-30(2,21-23-34(3)29(31)32)28(35)33-22-13-14-24-36(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27;3-2(4,5)1(6)7/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3-,31,32,33,35);(H,6,7)
• InChIKey: RKCIWUMGCYSTRR-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 122.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate?

The IUPAC name of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate (CID 89463050) is 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate?

The canonical SMILES for 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[H]/N=C(\N)N(C)CCC(C)(C)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate?

The InChIKey is RKCIWUMGCYSTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N4OP.C2HF3O2/c1-30(2,21-23-34(3)29(31)32)28(35)33-22-13-14-24-36(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27;3-2(4,5)1(6)7/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3-,31,32,33,35);(H,6,7).

What are the key properties of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate?

4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate has a molecular weight of 616.67 g/mol, XLogP of 3.42, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 89463050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).