4-cyanobutyl(triphenyl)phosphanium bromide

C23H23BrNP — CID 11418829

IUPAC4-cyanobutyl(triphenyl)phosphanium bromide
SMILESN#CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H23NP.BrH/c24-19-11-4-12-20-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-3,5-10,13-18H,4,11-12,20H2;1H/q+1;/p-1
InChIKeyNIIFINHILCUHNF-UHFFFAOYSA-M
MW424.32 g/mol
LogP1.68
Rot. Bonds7

About 4-cyanobutyl(triphenyl)phosphanium bromide

4-cyanobutyl(triphenyl)phosphanium bromide (PubChem CID 11418829) has the molecular formula C23H23BrNP and a molecular weight of 424.32 g/mol. Its IUPAC name is 4-cyanobutyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name4-cyanobutyl(triphenyl)phosphanium bromide
PubChem CID11418829
Molecular FormulaC23H23BrNP
Molecular Weight424.32 g/mol
Exact Mass423.08
IUPAC Name4-cyanobutyl(triphenyl)phosphanium bromide
SMILESN#CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H23NP.BrH/c24-19-11-4-12-20-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-3,5-10,13-18H,4,11-12,20H2;1H/q+1;/p-1
InChIKeyNIIFINHILCUHNF-UHFFFAOYSA-M
XLogP1.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyanobutyl(triphenyl)phosphanium bromide?
The IUPAC name of 4-cyanobutyl(triphenyl)phosphanium bromide (CID 11418829) is 4-cyanobutyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 4-cyanobutyl(triphenyl)phosphanium bromide?
The canonical SMILES for 4-cyanobutyl(triphenyl)phosphanium bromide is N#CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 4-cyanobutyl(triphenyl)phosphanium bromide?
The InChIKey is NIIFINHILCUHNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23NP.BrH/c24-19-11-4-12-20-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-3,5-10,13-18H,4,11-12,20H2;1H/q+1;/p-1.
What are the key properties of 4-cyanobutyl(triphenyl)phosphanium bromide?
4-cyanobutyl(triphenyl)phosphanium bromide has a molecular weight of 424.32 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 11418829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).