4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate

C30H36F3N4O3P — CID 89462609

IUPAC4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESCN(C=NN)CCCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H35N4OP.C2HF3O2/c1-32(24-31-29)22-13-20-28(33)30-21-11-12-23-34(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;3-2(4,5)1(6)7/h2-10,14-19,24H,11-13,20-23,29H2,1H3;(H,6,7)
InChIKeyOOAVFHBQPCITNC-UHFFFAOYSA-N
MW588.61 g/mol
LogP2.79
Rot. Bonds13

About 4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate

4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate (PubChem CID 89462609) has the molecular formula C30H36F3N4O3P and a molecular weight of 588.61 g/mol. Its IUPAC name is 4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate
PubChem CID89462609
Molecular FormulaC30H36F3N4O3P
Molecular Weight588.61 g/mol
Exact Mass588.25
IUPAC Name4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESCN(C=NN)CCCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H35N4OP.C2HF3O2/c1-32(24-31-29)22-13-20-28(33)30-21-11-12-23-34(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;3-2(4,5)1(6)7/h2-10,14-19,24H,11-13,20-23,29H2,1H3;(H,6,7)
InChIKeyOOAVFHBQPCITNC-UHFFFAOYSA-N
XLogP2.79
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The IUPAC name of 4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate (CID 89462609) is 4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate is CN(C=NN)CCCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate?
The InChIKey is OOAVFHBQPCITNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N4OP.C2HF3O2/c1-32(24-31-29)22-13-20-28(33)30-21-11-12-23-34(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;3-2(4,5)1(6)7/h2-10,14-19,24H,11-13,20-23,29H2,1H3;(H,6,7).
What are the key properties of 4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate?
4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate has a molecular weight of 588.61 g/mol, XLogP of 2.79, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 89462609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).