diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate)

C32H35F6N4O5P — CID 136927320

About diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate)

diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 136927320) has the molecular formula C32H35F6N4O5P and a molecular weight of 700.62 g/mol. Its IUPAC name is diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 136927320
• Molecular Formula: C32H35F6N4O5P
• Molecular Weight: 700.62 g/mol
• Exact Mass: 700.22
• IUPAC Name: diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: C[N+](CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H33N4OP.2C2HF3O2/c1-32(27(29)30)22-28(18-19-28)26(33)31-20-11-21-34(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-22H2,1H3,(H3-,29,30,31,33);2*(H,6,7)
• InChIKey: QLLULEMJGWWDTF-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 164.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.62
LogP ≤ 5	0.78
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-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate) (CID 136927320) is diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate) is C[N+](CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is QLLULEMJGWWDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N4OP.2C2HF3O2/c1-32(27(29)30)22-28(18-19-28)26(33)31-20-11-21-34(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-22H2,1H3,(H3-,29,30,31,33);2*(H,6,7).

What are the key properties of diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate)?

diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 700.62 g/mol, XLogP of 0.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diaminomethylidene-methyl-[[1-(3-triphenylphosphaniumylpropylcarbamoyl)cyclopropyl]methyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 136927320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).