diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate)

C32H37F6N4O5P — CID 136607455

About diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate)

diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 136607455) has the molecular formula C32H37F6N4O5P and a molecular weight of 702.63 g/mol. Its IUPAC name is diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 136607455
• Molecular Formula: C32H37F6N4O5P
• Molecular Weight: 702.63 g/mol
• Exact Mass: 702.24
• IUPAC Name: diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: C[N+](CCCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H35N4OP.2C2HF3O2/c1-32(28(29)30)22-13-20-27(33)31-21-11-12-23-34(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;2*3-2(4,5)1(6)7/h2-10,14-19H,11-13,20-23H2,1H3,(H3-,29,30,31,33);2*(H,6,7)
• InChIKey: UQGBXWRXMVLXFR-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 164.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.63
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate) (CID 136607455) is diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate) is C[N+](CCCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is UQGBXWRXMVLXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N4OP.2C2HF3O2/c1-32(28(29)30)22-13-20-27(33)31-21-11-12-23-34(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;2*3-2(4,5)1(6)7/h2-10,14-19H,11-13,20-23H2,1H3,(H3-,29,30,31,33);2*(H,6,7).

What are the key properties of diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate)?

diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 702.63 g/mol, XLogP of 1.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 136607455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).