bis[2-(dibromoamino)propoxy]-oxophosphanium

C6H12Br4N2O3P+ — CID 87518267

IUPACbis[2-(dibromoamino)propoxy]-oxophosphanium
SMILESCC(CO[P+](=O)OCC(C)N(Br)Br)N(Br)Br
InChIInChI=1S/C6H12Br4N2O3P/c1-5(11(7)8)3-14-16(13)15-4-6(2)12(9)10/h5-6H,3-4H2,1-2H3/q+1
InChIKeySJYBTDNCKHBSCE-UHFFFAOYSA-N
MW510.76 g/mol
LogP4.30
Rot. Bonds8

About bis[2-(dibromoamino)propoxy]-oxophosphanium

bis[2-(dibromoamino)propoxy]-oxophosphanium (PubChem CID 87518267) has the molecular formula C6H12Br4N2O3P+ and a molecular weight of 510.76 g/mol. Its IUPAC name is bis[2-(dibromoamino)propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[2-(dibromoamino)propoxy]-oxophosphanium
PubChem CID87518267
Molecular FormulaC6H12Br4N2O3P+
Molecular Weight510.76 g/mol
Exact Mass506.73
IUPAC Namebis[2-(dibromoamino)propoxy]-oxophosphanium
SMILESCC(CO[P+](=O)OCC(C)N(Br)Br)N(Br)Br
InChIInChI=1S/C6H12Br4N2O3P/c1-5(11(7)8)3-14-16(13)15-4-6(2)12(9)10/h5-6H,3-4H2,1-2H3/q+1
InChIKeySJYBTDNCKHBSCE-UHFFFAOYSA-N
XLogP4.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.76
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylpentoxy)-oxophosphanium
CID 20836442
oxo-bis(2,4,4-trimethylpentoxy)phosphanium
CID 6327683
bis(2-aminopentoxy)-oxophosphanium
CID 88666943
CID 157268042
CID 157268042
[(2S)-2-ethylhexoxy]-[(2R)-2-ethylhexoxy]-oxophosphanium
CID 93476742
bis(3-methylpentoxy)-oxophosphanium
CID 174765578
bis(diethylsulfamoylmethoxy)-oxophosphanium
CID 88623565
magnesium;diethoxy(oxo)phosphanium;hydride
CID 175376025
sodium;diethoxy(oxo)phosphanium;hydride
CID 173097047
4-methylpentoxy-oxo-propoxyphosphanium
CID 170366726
2-ethylhexoxy-oxo-propan-2-yloxyphosphanium
CID 151079178
bis(2-chloroethoxy)-oxophosphanium;chloroethane
CID 88520254

Frequently Asked Questions

What is the IUPAC name of bis[2-(dibromoamino)propoxy]-oxophosphanium?
The IUPAC name of bis[2-(dibromoamino)propoxy]-oxophosphanium (CID 87518267) is bis[2-(dibromoamino)propoxy]-oxophosphanium.
What is the SMILES notation for bis[2-(dibromoamino)propoxy]-oxophosphanium?
The canonical SMILES for bis[2-(dibromoamino)propoxy]-oxophosphanium is CC(CO[P+](=O)OCC(C)N(Br)Br)N(Br)Br.
What is the InChIKey of bis[2-(dibromoamino)propoxy]-oxophosphanium?
The InChIKey is SJYBTDNCKHBSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br4N2O3P/c1-5(11(7)8)3-14-16(13)15-4-6(2)12(9)10/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of bis[2-(dibromoamino)propoxy]-oxophosphanium?
bis[2-(dibromoamino)propoxy]-oxophosphanium has a molecular weight of 510.76 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dibromoamino)propoxy]-oxophosphanium is sourced from PubChem (CID 87518267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).