4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium

C36H54N2P2+2 — CID 137473522

IUPAC4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium
SMILESCC1(C)CC([N+](C)(C)CCCC[P+](CCCPc2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1
InChIInChI=1S/C36H54N2P2/c1-35(2)29-31(30-36(3,4)37-35)38(5,6)25-16-17-27-40(33-21-12-8-13-22-33,34-23-14-9-15-24-34)28-18-26-39-32-19-10-7-11-20-32/h7-15,19-24,31,37,39H,16-18,25-30H2,1-6H3/q+2
InChIKeyXZWFETMIOIKUHZ-UHFFFAOYSA-N
MW576.79 g/mol
LogP7.21
Rot. Bonds13

About 4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium

4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium (PubChem CID 137473522) has the molecular formula C36H54N2P2+2 and a molecular weight of 576.79 g/mol. Its IUPAC name is 4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium.

Molecular Properties

Compound Name4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium
PubChem CID137473522
Molecular FormulaC36H54N2P2+2
Molecular Weight576.79 g/mol
Exact Mass576.38
IUPAC Name4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium
SMILESCC1(C)CC([N+](C)(C)CCCC[P+](CCCPc2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1
InChIInChI=1S/C36H54N2P2/c1-35(2)29-31(30-36(3,4)37-35)38(5,6)25-16-17-27-40(33-21-12-8-13-22-33,34-23-14-9-15-24-34)28-18-26-39-32-19-10-7-11-20-32/h7-15,19-24,31,37,39H,16-18,25-30H2,1-6H3/q+2
InChIKeyXZWFETMIOIKUHZ-UHFFFAOYSA-N
XLogP7.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide
CID 158701783
triphenyl(9-phenylphosphanylnonyl)phosphanium
CID 90048774
decyl-[6-[nonyl(diphenyl)phosphaniumyl]hexyl]-diphenylphosphanium
CID 176612024
dodecyl-[2-[dodecyl(diphenyl)phosphaniumyl]ethyl]-diphenylphosphanium
CID 102531714
palladium(2+);phenyl(3-phenylphosphanylpropyl)phosphane;dibromide
CID 18446087
diphenyl(dipropyl)phosphanium chloride
CID 69307646
hexadecyl(phenyl)phosphane
CID 23361411
2,2,6,6-tetramethyl-4-phenylpiperidine
CID 11481361
nonyl(phenyl)phosphane
CID 69424973
hexyl(phenyl)phosphane;dihydrochloride
CID 175399433
2-(1,3-dioxolan-2-yl)ethyl-phenylphosphane
CID 101016232
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethyl-[2-[8-[2-[2-[4-[dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azaniumyl]butyl-dimethylazaniumyl]ethyl-dodecyl-methylazaniumyl]ethyl-dimethylazaniumyl]octyl-dimethylazaniumyl]ethyl]-dodecyl-methylazanium;hexabromide;chloride
CID 158200156

Frequently Asked Questions

What is the IUPAC name of 4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium?
The IUPAC name of 4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium (CID 137473522) is 4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium.
What is the SMILES notation for 4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium?
The canonical SMILES for 4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium is CC1(C)CC([N+](C)(C)CCCC[P+](CCCPc2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)N1.
What is the InChIKey of 4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium?
The InChIKey is XZWFETMIOIKUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2P2/c1-35(2)29-31(30-36(3,4)37-35)38(5,6)25-16-17-27-40(33-21-12-8-13-22-33,34-23-14-9-15-24-34)28-18-26-39-32-19-10-7-11-20-32/h7-15,19-24,31,37,39H,16-18,25-30H2,1-6H3/q+2.
What are the key properties of 4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium?
4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium has a molecular weight of 576.79 g/mol, XLogP of 7.21, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium is sourced from PubChem (CID 137473522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).