diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate

C30H33F6N4O5P — CID 140662757

About diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate

diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 140662757) has the molecular formula C30H33F6N4O5P and a molecular weight of 674.58 g/mol. Its IUPAC name is diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 140662757
• Molecular Formula: C30H33F6N4O5P
• Molecular Weight: 674.58 g/mol
• Exact Mass: 674.21
• IUPAC Name: diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
• SMILES: CN(CCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C[N+](C)=C(N)N.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H32F3N4O3P.C2HF3O2/c1-34(25(36)21-35(2)27(32)33)19-12-20-39(22-13-6-3-7-14-22,23-15-8-4-9-16-23,24-17-10-5-11-18-24)38-26(37)28(29,30)31;3-2(4,5)1(6)7/h3-11,13-18H,12,19-21H2,1-2H3,(H3,32,33);(H,6,7)
• InChIKey: FRBUDNQQRMYHBW-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 141.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate (CID 140662757) is diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate is CN(CCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C[N+](C)=C(N)N.O=C([O-])C(F)(F)F.

What is the InChIKey of diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is FRBUDNQQRMYHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N4O3P.C2HF3O2/c1-34(25(36)21-35(2)27(32)33)19-12-20-39(22-13-6-3-7-14-22,23-15-8-4-9-16-23,24-17-10-5-11-18-24)38-26(37)28(29,30)31;3-2(4,5)1(6)7/h3-11,13-18H,12,19-21H2,1-2H3,(H3,32,33);(H,6,7).

What are the key properties of diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate?

diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 674.58 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diaminomethylidene-methyl-[2-[methyl-[3-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]propyl]amino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 140662757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).