diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)

C31H35F6N4O5P — CID 158018859

IUPACdiaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESC[N+](CCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H33N4OP.2C2HF3O2/c1-31(27(28)29)21-19-26(32)30-20-11-12-22-33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;2*3-2(4,5)1(6)7/h2-10,13-18H,11-12,19-22H2,1H3,(H3-,28,29,30,32);2*(H,6,7)
InChIKeyWFTFIWKLBQVIRL-UHFFFAOYSA-N
MW688.61 g/mol
LogP0.78
Rot. Bonds11

About diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)

diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 158018859) has the molecular formula C31H35F6N4O5P and a molecular weight of 688.61 g/mol. Its IUPAC name is diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namediaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID158018859
Molecular FormulaC31H35F6N4O5P
Molecular Weight688.61 g/mol
Exact Mass688.22
IUPAC Namediaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESC[N+](CCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H33N4OP.2C2HF3O2/c1-31(27(28)29)21-19-26(32)30-20-11-12-22-33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;2*3-2(4,5)1(6)7/h2-10,13-18H,11-12,19-22H2,1H3,(H3-,28,29,30,32);2*(H,6,7)
InChIKeyWFTFIWKLBQVIRL-UHFFFAOYSA-N
XLogP0.78
TPSA164.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.61
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate) (CID 158018859) is diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate) is C[N+](CCC(=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-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is WFTFIWKLBQVIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N4OP.2C2HF3O2/c1-31(27(28)29)21-19-26(32)30-20-11-12-22-33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;2*3-2(4,5)1(6)7/h2-10,13-18H,11-12,19-22H2,1H3,(H3-,28,29,30,32);2*(H,6,7).
What are the key properties of diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)?
diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 688.61 g/mol, XLogP of 0.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 158018859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).