diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)

C30H33F6N4O5P — CID 71534818

About diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)

diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 71534818) has the molecular formula C30H33F6N4O5P and a molecular weight of 674.58 g/mol. Its IUPAC name is diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 71534818
• Molecular Formula: C30H33F6N4O5P
• Molecular Weight: 674.58 g/mol
• Exact Mass: 674.21
• IUPAC Name: diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: CN(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C[N+](C)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C26H32N4OP.2C2HF3O2/c1-29(25(31)21-30(2)26(27)28)19-12-20-32(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;2*3-2(4,5)1(6)7/h3-11,13-18H,12,19-21H2,1-2H3,(H3,27,28);2*(H,6,7)/q+1;;/p-1
• InChIKey: AARHJHURQHVKLJ-UHFFFAOYSA-M
• XLogP: 0.34
• TPSA: 155.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	0.34
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-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate) (CID 71534818) is diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate) is CN(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C[N+](C)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is AARHJHURQHVKLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32N4OP.2C2HF3O2/c1-29(25(31)21-30(2)26(27)28)19-12-20-32(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;2*3-2(4,5)1(6)7/h3-11,13-18H,12,19-21H2,1-2H3,(H3,27,28);2*(H,6,7)/q+1;;/p-1.

What are the key properties of diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)?

diaminomethylidene-methyl-[2-[methyl(3-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 674.58 g/mol, XLogP of 0.34, 9 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-triphenylphosphaniumylpropyl)amino]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 71534818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).