diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate)

C34H41F6N4O5P — CID 136927333

About diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate)

diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 136927333) has the molecular formula C34H41F6N4O5P and a molecular weight of 730.69 g/mol. Its IUPAC name is diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 136927333
• Molecular Formula: C34H41F6N4O5P
• Molecular Weight: 730.69 g/mol
• Exact Mass: 730.27
• IUPAC Name: diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate)
• SMILES: C[N+](CCC(C)(C)C(=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/C30H39N4OP.2C2HF3O2/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;2*3-2(4,5)1(6)7/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3-,31,32,33,35);2*(H,6,7)
• InChIKey: POJABMRADBTAJQ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 164.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.69
LogP ≤ 5	1.81
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-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate) (CID 136927333) is diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate) is C[N+](CCC(C)(C)C(=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-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is POJABMRADBTAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N4OP.2C2HF3O2/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;2*3-2(4,5)1(6)7/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3-,31,32,33,35);2*(H,6,7).

What are the key properties of diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate)?

diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 730.69 g/mol, XLogP of 1.81, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 136927333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).