3-phenoxypropyl(triphenyl)phosphanium bromide

C27H26BrOP — CID 3048782

IUPAC3-phenoxypropyl(triphenyl)phosphanium bromide
SMILES[Br-].c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26OP.BrH/c1-5-14-24(15-6-1)28-22-13-23-29(25-16-7-2-8-17-25,26-18-9-3-10-19-26)27-20-11-4-12-21-27;/h1-12,14-21H,13,22-23H2;1H/q+1;/p-1
InChIKeyRXOVIECCQDDPAL-UHFFFAOYSA-M
MW477.38 g/mol
LogP2.45
Rot. Bonds8

About 3-phenoxypropyl(triphenyl)phosphanium bromide

3-phenoxypropyl(triphenyl)phosphanium bromide (PubChem CID 3048782) has the molecular formula C27H26BrOP and a molecular weight of 477.38 g/mol. Its IUPAC name is 3-phenoxypropyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name3-phenoxypropyl(triphenyl)phosphanium bromide
PubChem CID3048782
Molecular FormulaC27H26BrOP
Molecular Weight477.38 g/mol
Exact Mass476.09
IUPAC Name3-phenoxypropyl(triphenyl)phosphanium bromide
SMILES[Br-].c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26OP.BrH/c1-5-14-24(15-6-1)28-22-13-23-29(25-16-7-2-8-17-25,26-18-9-3-10-19-26)27-20-11-4-12-21-27;/h1-12,14-21H,13,22-23H2;1H/q+1;/p-1
InChIKeyRXOVIECCQDDPAL-UHFFFAOYSA-M
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 52.45
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 3-phenoxypropyl(triphenyl)phosphanium bromide?
The IUPAC name of 3-phenoxypropyl(triphenyl)phosphanium bromide (CID 3048782) is 3-phenoxypropyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 3-phenoxypropyl(triphenyl)phosphanium bromide?
The canonical SMILES for 3-phenoxypropyl(triphenyl)phosphanium bromide is [Br-].c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-phenoxypropyl(triphenyl)phosphanium bromide?
The InChIKey is RXOVIECCQDDPAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26OP.BrH/c1-5-14-24(15-6-1)28-22-13-23-29(25-16-7-2-8-17-25,26-18-9-3-10-19-26)27-20-11-4-12-21-27;/h1-12,14-21H,13,22-23H2;1H/q+1;/p-1.
What are the key properties of 3-phenoxypropyl(triphenyl)phosphanium bromide?
3-phenoxypropyl(triphenyl)phosphanium bromide has a molecular weight of 477.38 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 3048782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).