[4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium

C30H29NOP+ — CID 19808921

IUPAC[4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium
SMILESCC(C#N)CCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H29NOP/c1-25(23-31)21-22-32-27-19-17-26(18-20-27)24-33(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,25H,21-22,24H2,1H3/q+1
InChIKeyAWUHPGPGAROEDG-UHFFFAOYSA-N
MW450.54 g/mol
LogP6.11
Rot. Bonds9

About [4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium

[4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium (PubChem CID 19808921) has the molecular formula C30H29NOP+ and a molecular weight of 450.54 g/mol. Its IUPAC name is [4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium
PubChem CID19808921
Molecular FormulaC30H29NOP+
Molecular Weight450.54 g/mol
Exact Mass450.20
IUPAC Name[4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium
SMILESCC(C#N)CCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H29NOP/c1-25(23-31)21-22-32-27-19-17-26(18-20-27)24-33(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,25H,21-22,24H2,1H3/q+1
InChIKeyAWUHPGPGAROEDG-UHFFFAOYSA-N
XLogP6.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
CID 23124752
(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
CID 2724470
(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
CID 174834857
triphenyl-[[4-(4-phenylbutoxy)phenyl]methyl]phosphanium
CID 23124762
(4-butoxyphenyl)methyl-triphenylphosphanium acetate
CID 87191199
benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide
CID 162029575
[4-(5-phenoxypentyl)phenyl]methyl-triphenylphosphanium
CID 19755661
triphenyl-[2-[2-(2-triphenylphosphaniumylethoxy)ethoxy]ethyl]phosphanium;triphenyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]phosphanium
CID 162256436
(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
[4-(2-fluoroethoxy)phenyl]-diphenyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phosphanium
CID 134222875
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
triphenyl-[[4-(trifluoromethoxy)phenyl]methyl]phosphanium
CID 10673816

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium?
The IUPAC name of [4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium (CID 19808921) is [4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium?
The canonical SMILES for [4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium is CC(C#N)CCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium?
The InChIKey is AWUHPGPGAROEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NOP/c1-25(23-31)21-22-32-27-19-17-26(18-20-27)24-33(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,25H,21-22,24H2,1H3/q+1.
What are the key properties of [4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium?
[4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium has a molecular weight of 450.54 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 19808921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).