3-methylbutyl(triphenyl)phosphanium

C23H26P+ — CID 2759380

IUPAC3-methylbutyl(triphenyl)phosphanium
SMILESCC(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1
InChIKeyQKMNVQGPFDVZTK-UHFFFAOYSA-N
MW333.44 g/mol
LogP5.03
Rot. Bonds6

About 3-methylbutyl(triphenyl)phosphanium

3-methylbutyl(triphenyl)phosphanium (PubChem CID 2759380) has the molecular formula C23H26P+ and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-methylbutyl(triphenyl)phosphanium.

Molecular Properties

Compound Name3-methylbutyl(triphenyl)phosphanium
PubChem CID2759380
Molecular FormulaC23H26P+
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name3-methylbutyl(triphenyl)phosphanium
SMILESCC(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1
InChIKeyQKMNVQGPFDVZTK-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl(triphenyl)phosphanium?
The IUPAC name of 3-methylbutyl(triphenyl)phosphanium (CID 2759380) is 3-methylbutyl(triphenyl)phosphanium.
What is the SMILES notation for 3-methylbutyl(triphenyl)phosphanium?
The canonical SMILES for 3-methylbutyl(triphenyl)phosphanium is CC(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-methylbutyl(triphenyl)phosphanium?
The InChIKey is QKMNVQGPFDVZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1.
What are the key properties of 3-methylbutyl(triphenyl)phosphanium?
3-methylbutyl(triphenyl)phosphanium has a molecular weight of 333.44 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl(triphenyl)phosphanium is sourced from PubChem (CID 2759380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).