3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide

C26H35Br2NP+ — CID 46905932

IUPAC3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide
SMILESBr.Br.CCCCCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33NP.2BrH/c1-2-3-13-21-27-22-14-23-28(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26;;/h4-12,15-20,27H,2-3,13-14,21-23H2,1H3;2*1H/q+1;;
InChIKeyTZWSVNDFCGDPAR-UHFFFAOYSA-N
MW552.36 g/mol
LogP6.31
Rot. Bonds11

About 3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide

3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide (PubChem CID 46905932) has the molecular formula C26H35Br2NP+ and a molecular weight of 552.36 g/mol. Its IUPAC name is 3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide.

Molecular Properties

Compound Name3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide
PubChem CID46905932
Molecular FormulaC26H35Br2NP+
Molecular Weight552.36 g/mol
Exact Mass550.09
IUPAC Name3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide
SMILESBr.Br.CCCCCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33NP.2BrH/c1-2-3-13-21-27-22-14-23-28(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26;;/h4-12,15-20,27H,2-3,13-14,21-23H2,1H3;2*1H/q+1;;
InChIKeyTZWSVNDFCGDPAR-UHFFFAOYSA-N
XLogP6.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.36
LogP ≤ 56.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide?
The IUPAC name of 3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide (CID 46905932) is 3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide.
What is the SMILES notation for 3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide?
The canonical SMILES for 3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide is Br.Br.CCCCCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide?
The InChIKey is TZWSVNDFCGDPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NP.2BrH/c1-2-3-13-21-27-22-14-23-28(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26;;/h4-12,15-20,27H,2-3,13-14,21-23H2,1H3;2*1H/q+1;;.
What are the key properties of 3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide?
3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide has a molecular weight of 552.36 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylamino)propyl-triphenylphosphanium;dihydrobromide is sourced from PubChem (CID 46905932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).