3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide

C27H37Br2NP+ — CID 46905937

IUPAC3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide
SMILESBr.Br.CCCCCCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35NP.2BrH/c1-2-3-4-14-22-28-23-15-24-29(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27;;/h5-13,16-21,28H,2-4,14-15,22-24H2,1H3;2*1H/q+1;;
InChIKeyFAXQLWILOIPCAD-UHFFFAOYSA-N
MW566.38 g/mol
LogP6.70
Rot. Bonds12

About 3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide

3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide (PubChem CID 46905937) has the molecular formula C27H37Br2NP+ and a molecular weight of 566.38 g/mol. Its IUPAC name is 3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide.

Molecular Properties

Compound Name3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide
PubChem CID46905937
Molecular FormulaC27H37Br2NP+
Molecular Weight566.38 g/mol
Exact Mass564.10
IUPAC Name3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide
SMILESBr.Br.CCCCCCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35NP.2BrH/c1-2-3-4-14-22-28-23-15-24-29(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27;;/h5-13,16-21,28H,2-4,14-15,22-24H2,1H3;2*1H/q+1;;
InChIKeyFAXQLWILOIPCAD-UHFFFAOYSA-N
XLogP6.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.38
LogP ≤ 56.70
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
(3-(Dimethylamino)propyl)triphenylphosphonium bromide hydrobromide
CID 23651404
Bis(2-(diphenylphosphino)ethyl)amine hydrochloride
CID 21144848
(S,S)-Pyrophos
CID 13329891
(2-Aminoethyl)triphenylphosphonium bromide
CID 19084669
3-(Butylamino)propyl-triphenylphosphanium;dihydrobromide
CID 46905931
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
2-Aminoethyl(triphenyl)phosphanium;dihydrobromide
CID 46905936

Frequently Asked Questions

What is the IUPAC name of 3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide?
The IUPAC name of 3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide (CID 46905937) is 3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide.
What is the SMILES notation for 3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide?
The canonical SMILES for 3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide is Br.Br.CCCCCCNCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide?
The InChIKey is FAXQLWILOIPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NP.2BrH/c1-2-3-4-14-22-28-23-15-24-29(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27;;/h5-13,16-21,28H,2-4,14-15,22-24H2,1H3;2*1H/q+1;;.
What are the key properties of 3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide?
3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide has a molecular weight of 566.38 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylamino)propyl-triphenylphosphanium;dihydrobromide is sourced from PubChem (CID 46905937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).