bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium

C24H34F2N2O3P+ — CID 174747647

IUPACbis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium
SMILESCCC(O[P+](=O)OC(CC)C(N)(CC)c1ccc(F)cc1)C(N)(CC)c1ccc(F)cc1
InChIInChI=1S/C24H34F2N2O3P/c1-5-21(23(27,7-3)17-9-13-19(25)14-10-17)30-32(29)31-22(6-2)24(28,8-4)18-11-15-20(26)16-12-18/h9-16,21-22H,5-8,27-28H2,1-4H3/q+1
InChIKeyPBFNMELEKAPMFF-UHFFFAOYSA-N
MW467.52 g/mol
LogP6.04
Rot. Bonds12

About bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium

bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium (PubChem CID 174747647) has the molecular formula C24H34F2N2O3P+ and a molecular weight of 467.52 g/mol. Its IUPAC name is bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium
PubChem CID174747647
Molecular FormulaC24H34F2N2O3P+
Molecular Weight467.52 g/mol
Exact Mass467.23
IUPAC Namebis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium
SMILESCCC(O[P+](=O)OC(CC)C(N)(CC)c1ccc(F)cc1)C(N)(CC)c1ccc(F)cc1
InChIInChI=1S/C24H34F2N2O3P/c1-5-21(23(27,7-3)17-9-13-19(25)14-10-17)30-32(29)31-22(6-2)24(28,8-4)18-11-15-20(26)16-12-18/h9-16,21-22H,5-8,27-28H2,1-4H3/q+1
InChIKeyPBFNMELEKAPMFF-UHFFFAOYSA-N
XLogP6.04
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium?
The IUPAC name of bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium (CID 174747647) is bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium.
What is the SMILES notation for bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium?
The canonical SMILES for bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium is CCC(O[P+](=O)OC(CC)C(N)(CC)c1ccc(F)cc1)C(N)(CC)c1ccc(F)cc1.
What is the InChIKey of bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium?
The InChIKey is PBFNMELEKAPMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N2O3P/c1-5-21(23(27,7-3)17-9-13-19(25)14-10-17)30-32(29)31-22(6-2)24(28,8-4)18-11-15-20(26)16-12-18/h9-16,21-22H,5-8,27-28H2,1-4H3/q+1.
What are the key properties of bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium?
bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium has a molecular weight of 467.52 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-amino-4-(4-fluorophenyl)hexan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 174747647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).