3-(butylamino)propyl-triphenylphosphanium;dihydrobromide

C25H33Br2NP+ — CID 46905931

IUPAC3-(butylamino)propyl-triphenylphosphanium;dihydrobromide
SMILESBr.Br.CCCCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NP.2BrH/c1-2-3-20-26-21-13-22-27(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25;;/h4-12,14-19,26H,2-3,13,20-22H2,1H3;2*1H/q+1;;
InChIKeyWPDJDRWITJKDJB-UHFFFAOYSA-N
MW538.33 g/mol
LogP5.92
Rot. Bonds10

About 3-(butylamino)propyl-triphenylphosphanium;dihydrobromide

3-(butylamino)propyl-triphenylphosphanium;dihydrobromide (PubChem CID 46905931) has the molecular formula C25H33Br2NP+ and a molecular weight of 538.33 g/mol. Its IUPAC name is 3-(butylamino)propyl-triphenylphosphanium;dihydrobromide.

Molecular Properties

Compound Name3-(butylamino)propyl-triphenylphosphanium;dihydrobromide
PubChem CID46905931
Molecular FormulaC25H33Br2NP+
Molecular Weight538.33 g/mol
Exact Mass536.07
IUPAC Name3-(butylamino)propyl-triphenylphosphanium;dihydrobromide
SMILESBr.Br.CCCCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NP.2BrH/c1-2-3-20-26-21-13-22-27(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25;;/h4-12,14-19,26H,2-3,13,20-22H2,1H3;2*1H/q+1;;
InChIKeyWPDJDRWITJKDJB-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.33
LogP ≤ 55.92
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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Related Compounds

3-(Dimethylamino)propyl-triphenylphosphanium;bromide
CID 15982517
(R,R)-Pyrophos
CID 13329892
Phosphonium, triphenyl(2-(1-pyrrolidinyl)ethyl)-, bromide (1:1)
CID 19085441
(3-(Dimethylamino)propyl)triphenylphosphonium bromide hydrobromide
CID 23651404
Bis(2-(diphenylphosphino)ethyl)amine hydrochloride
CID 21144848
(2-(Dimethylamino)ethyl)triphenylphosphonium bromide
CID 2724136
(S,S)-Pyrophos
CID 13329891
(2-Aminoethyl)triphenylphosphonium bromide
CID 19084669
3-(Pentylamino)propyl-triphenylphosphanium;dihydrobromide
CID 46905932
5-Aminopentyl(triphenyl)phosphanium;dihydrobromide
CID 46905933
3-(Ethylamino)propyl-triphenylphosphanium;dihydrobromide
CID 46905934
Triphenyl-[3-(propylamino)propyl]phosphanium;dihydrobromide
CID 46905935

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)propyl-triphenylphosphanium;dihydrobromide?
The IUPAC name of 3-(butylamino)propyl-triphenylphosphanium;dihydrobromide (CID 46905931) is 3-(butylamino)propyl-triphenylphosphanium;dihydrobromide.
What is the SMILES notation for 3-(butylamino)propyl-triphenylphosphanium;dihydrobromide?
The canonical SMILES for 3-(butylamino)propyl-triphenylphosphanium;dihydrobromide is Br.Br.CCCCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(butylamino)propyl-triphenylphosphanium;dihydrobromide?
The InChIKey is WPDJDRWITJKDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NP.2BrH/c1-2-3-20-26-21-13-22-27(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25;;/h4-12,14-19,26H,2-3,13,20-22H2,1H3;2*1H/q+1;;.
What are the key properties of 3-(butylamino)propyl-triphenylphosphanium;dihydrobromide?
3-(butylamino)propyl-triphenylphosphanium;dihydrobromide has a molecular weight of 538.33 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)propyl-triphenylphosphanium;dihydrobromide is sourced from PubChem (CID 46905931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).