3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide

C23H29Br2NP+ — CID 46905934

IUPAC3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide
SMILESBr.Br.CCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NP.2BrH/c1-2-24-19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;;/h3-11,13-18,24H,2,12,19-20H2,1H3;2*1H/q+1;;
InChIKeyRIJSRNUDRKXXKG-UHFFFAOYSA-N
MW510.27 g/mol
LogP5.14
Rot. Bonds8

About 3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide

3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide (PubChem CID 46905934) has the molecular formula C23H29Br2NP+ and a molecular weight of 510.27 g/mol. Its IUPAC name is 3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide.

Molecular Properties

Compound Name3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide
PubChem CID46905934
Molecular FormulaC23H29Br2NP+
Molecular Weight510.27 g/mol
Exact Mass508.04
IUPAC Name3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide
SMILESBr.Br.CCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NP.2BrH/c1-2-24-19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;;/h3-11,13-18,24H,2,12,19-20H2,1H3;2*1H/q+1;;
InChIKeyRIJSRNUDRKXXKG-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.27
LogP ≤ 55.14
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-(ethylamino)propyl-triphenylphosphanium;dihydrobromide?
The IUPAC name of 3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide (CID 46905934) is 3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide.
What is the SMILES notation for 3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide?
The canonical SMILES for 3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide is Br.Br.CCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide?
The InChIKey is RIJSRNUDRKXXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NP.2BrH/c1-2-24-19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;;/h3-11,13-18,24H,2,12,19-20H2,1H3;2*1H/q+1;;.
What are the key properties of 3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide?
3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide has a molecular weight of 510.27 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)propyl-triphenylphosphanium;dihydrobromide is sourced from PubChem (CID 46905934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).