diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate)

C34H39F6N4O6P — CID 136927324

About diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate)

diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 136927324) has the molecular formula C34H39F6N4O6P and a molecular weight of 744.67 g/mol. Its IUPAC name is diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 136927324
• Molecular Formula: C34H39F6N4O6P
• Molecular Weight: 744.67 g/mol
• Exact Mass: 744.25
• IUPAC Name: diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: C[N+](CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCOCC1)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H37N4O2P.2C2HF3O2/c1-34(29(31)32)24-30(18-21-36-22-19-30)28(35)33-20-11-23-37(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-24H2,1H3,(H3-,31,32,33,35);2*(H,6,7)
• InChIKey: ZHEJLEBJOIBIRM-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 173.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.67
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate) (CID 136927324) is diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate) is C[N+](CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCOCC1)=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-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is ZHEJLEBJOIBIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N4O2P.2C2HF3O2/c1-34(29(31)32)24-30(18-21-36-22-19-30)28(35)33-20-11-23-37(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-24H2,1H3,(H3-,31,32,33,35);2*(H,6,7).

What are the key properties of diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate)?

diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 744.67 g/mol, XLogP of 0.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diaminomethylidene-methyl-[[4-(3-triphenylphosphaniumylpropylcarbamoyl)oxan-4-yl]methyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 136927324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).