bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium

C22H46N4O3P+ — CID 69117672

IUPACbis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium
SMILESCCC(CC)(CO[P+](=O)OCC(CC)(CC)N1CCC(N)CC1)N1CCC(N)CC1
InChIInChI=1S/C22H46N4O3P/c1-5-21(6-2,25-13-9-19(23)10-14-25)17-28-30(27)29-18-22(7-3,8-4)26-15-11-20(24)12-16-26/h19-20H,5-18,23-24H2,1-4H3/q+1
InChIKeyQKXLBUVBBQOLAR-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.64
Rot. Bonds12

About bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium

bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium (PubChem CID 69117672) has the molecular formula C22H46N4O3P+ and a molecular weight of 445.61 g/mol. Its IUPAC name is bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium
PubChem CID69117672
Molecular FormulaC22H46N4O3P+
Molecular Weight445.61 g/mol
Exact Mass445.33
IUPAC Namebis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium
SMILESCCC(CC)(CO[P+](=O)OCC(CC)(CC)N1CCC(N)CC1)N1CCC(N)CC1
InChIInChI=1S/C22H46N4O3P/c1-5-21(6-2,25-13-9-19(23)10-14-25)17-28-30(27)29-18-22(7-3,8-4)26-15-11-20(24)12-16-26/h19-20H,5-18,23-24H2,1-4H3/q+1
InChIKeyQKXLBUVBBQOLAR-UHFFFAOYSA-N
XLogP3.64
TPSA94.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium?
The IUPAC name of bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium (CID 69117672) is bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium.
What is the SMILES notation for bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium?
The canonical SMILES for bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium is CCC(CC)(CO[P+](=O)OCC(CC)(CC)N1CCC(N)CC1)N1CCC(N)CC1.
What is the InChIKey of bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium?
The InChIKey is QKXLBUVBBQOLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N4O3P/c1-5-21(6-2,25-13-9-19(23)10-14-25)17-28-30(27)29-18-22(7-3,8-4)26-15-11-20(24)12-16-26/h19-20H,5-18,23-24H2,1-4H3/q+1.
What are the key properties of bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium?
bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium has a molecular weight of 445.61 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium is sourced from PubChem (CID 69117672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).