3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate

C38H48F3N4O7P — CID 131737000

About 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate

3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate (PubChem CID 131737000) has the molecular formula C38H48F3N4O7P and a molecular weight of 760.79 g/mol. Its IUPAC name is 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
• PubChem CID: 131737000
• Molecular Formula: C38H48F3N4O7P
• Molecular Weight: 760.79 g/mol
• Exact Mass: 760.32
• IUPAC Name: 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
• SMILES: CN(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CN(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C36H47N4O5P.C2HF3O2/c1-35(2,3)44-33(42)37-32(38-34(43)45-36(4,5)6)40(8)27-31(41)39(7)25-18-26-46(28-19-12-9-13-20-28,29-21-14-10-15-22-29)30-23-16-11-17-24-30;3-2(4,5)1(6)7/h9-17,19-24H,18,25-27H2,1-8H3;(H,6,7)
• InChIKey: YDLQYBXFUZHTRC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 140.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.79
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?

The IUPAC name of 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate (CID 131737000) is 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?

The canonical SMILES for 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate is CN(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CN(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?

The InChIKey is YDLQYBXFUZHTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N4O5P.C2HF3O2/c1-35(2,3)44-33(42)37-32(38-34(43)45-36(4,5)6)40(8)27-31(41)39(7)25-18-26-46(28-19-12-9-13-20-28,29-21-14-10-15-22-29)30-23-16-11-17-24-30;3-2(4,5)1(6)7/h9-17,19-24H,18,25-27H2,1-8H3;(H,6,7).

What are the key properties of 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate?

3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate has a molecular weight of 760.79 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetyl]-methylamino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 131737000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).