4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide

C47H68Br3NOP2 — CID 158701783

IUPAC4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide
SMILESCC1(C)CC([N+](C)(C)CCCC[P+](CCCC[P+](CCCO)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)C1.[Br-].[Br-].[Br-]
InChIInChI=1S/C47H68NOP2.3BrH/c1-46(2)38-41(39-47(3,4)40-46)48(5,6)32-19-20-34-50(42-24-11-7-12-25-42,43-26-13-8-14-27-43)35-21-22-36-51(37-23-33-49,44-28-15-9-16-29-44)45-30-17-10-18-31-45;;;/h7-18,24-31,41,49H,19-23,32-40H2,1-6H3;3*1H/q+3;;;/p-3
InChIKeyJXICUAWQOAZPKR-UHFFFAOYSA-K
MW964.73 g/mol
LogP0.96
Rot. Bonds18

About 4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide

4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide (PubChem CID 158701783) has the molecular formula C47H68Br3NOP2 and a molecular weight of 964.73 g/mol. Its IUPAC name is 4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide.

Molecular Properties

Compound Name4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide
PubChem CID158701783
Molecular FormulaC47H68Br3NOP2
Molecular Weight964.73 g/mol
Exact Mass961.23
IUPAC Name4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide
SMILESCC1(C)CC([N+](C)(C)CCCC[P+](CCCC[P+](CCCO)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)C1.[Br-].[Br-].[Br-]
InChIInChI=1S/C47H68NOP2.3BrH/c1-46(2)38-41(39-47(3,4)40-46)48(5,6)32-19-20-34-50(42-24-11-7-12-25-42,43-26-13-8-14-27-43)35-21-22-36-51(37-23-33-49,44-28-15-9-16-29-44)45-30-17-10-18-31-45;;;/h7-18,24-31,41,49H,19-23,32-40H2,1-6H3;3*1H/q+3;;;/p-3
InChIKeyJXICUAWQOAZPKR-UHFFFAOYSA-K
XLogP0.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500964.73
LogP ≤ 50.96
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-[diphenyl(3-phenylphosphanylpropyl)phosphaniumyl]butyl-dimethyl-(2,2,6,6-tetramethylpiperidin-4-yl)azanium
CID 137473522
decyl-[6-[nonyl(diphenyl)phosphaniumyl]hexyl]-diphenylphosphanium
CID 176612024
2-hydroxyethyl-dimethyl-(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl)azanium;tetraphenylboranuide
CID 45049301
azane;6-hydroxyhexyl(triphenyl)phosphanium;bromide
CID 172743171
dodecyl-[2-[dodecyl(diphenyl)phosphaniumyl]ethyl]-diphenylphosphanium
CID 102531714
2-hydroxyethyl(triphenyl)phosphanium bromide
CID 2733550
diphenyl(dipropyl)phosphanium chloride
CID 69307646
3-phenyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propan-1-ol
CID 115998927
bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide
CID 175789029
dibutyl(diphenyl)phosphanium acetate
CID 175126933
[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanol
CID 15781967
5-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypentyl-triphenylphosphanium bromide
CID 132989553

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide?
The IUPAC name of 4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide (CID 158701783) is 4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide.
What is the SMILES notation for 4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide?
The canonical SMILES for 4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide is CC1(C)CC([N+](C)(C)CCCC[P+](CCCC[P+](CCCO)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)(C)C1.[Br-].[Br-].[Br-].
What is the InChIKey of 4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide?
The InChIKey is JXICUAWQOAZPKR-UHFFFAOYSA-K. The full InChI is InChI=1S/C47H68NOP2.3BrH/c1-46(2)38-41(39-47(3,4)40-46)48(5,6)32-19-20-34-50(42-24-11-7-12-25-42,43-26-13-8-14-27-43)35-21-22-36-51(37-23-33-49,44-28-15-9-16-29-44)45-30-17-10-18-31-45;;;/h7-18,24-31,41,49H,19-23,32-40H2,1-6H3;3*1H/q+3;;;/p-3.
What are the key properties of 4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide?
4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide has a molecular weight of 964.73 g/mol, XLogP of 0.96, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-hydroxypropyl(diphenyl)phosphaniumyl]butyl-diphenylphosphaniumyl]butyl-dimethyl-(3,3,5,5-tetramethylcyclohexyl)azanium tribromide is sourced from PubChem (CID 158701783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).