bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium

C26H34N4O3P+ — CID 174747839

IUPACbis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium
SMILESCCC(O[P+](=O)OC(CC)C(N)(CC)c1ccccc1C#N)C(N)(CC)c1ccccc1C#N
InChIInChI=1S/C26H34N4O3P/c1-5-23(25(29,7-3)21-15-11-9-13-19(21)17-27)32-34(31)33-24(6-2)26(30,8-4)22-16-12-10-14-20(22)18-28/h9-16,23-24H,5-8,29-30H2,1-4H3/q+1
InChIKeyRAXRQMYBPCSZPH-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.51
Rot. Bonds12

About bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium

bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium (PubChem CID 174747839) has the molecular formula C26H34N4O3P+ and a molecular weight of 481.56 g/mol. Its IUPAC name is bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium
PubChem CID174747839
Molecular FormulaC26H34N4O3P+
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Namebis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium
SMILESCCC(O[P+](=O)OC(CC)C(N)(CC)c1ccccc1C#N)C(N)(CC)c1ccccc1C#N
InChIInChI=1S/C26H34N4O3P/c1-5-23(25(29,7-3)21-15-11-9-13-19(21)17-27)32-34(31)33-24(6-2)26(30,8-4)22-16-12-10-14-20(22)18-28/h9-16,23-24H,5-8,29-30H2,1-4H3/q+1
InChIKeyRAXRQMYBPCSZPH-UHFFFAOYSA-N
XLogP5.51
TPSA135.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.51
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[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium?
The IUPAC name of bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium (CID 174747839) is bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium.
What is the SMILES notation for bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium?
The canonical SMILES for bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium is CCC(O[P+](=O)OC(CC)C(N)(CC)c1ccccc1C#N)C(N)(CC)c1ccccc1C#N.
What is the InChIKey of bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium?
The InChIKey is RAXRQMYBPCSZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3P/c1-5-23(25(29,7-3)21-15-11-9-13-19(21)17-27)32-34(31)33-24(6-2)26(30,8-4)22-16-12-10-14-20(22)18-28/h9-16,23-24H,5-8,29-30H2,1-4H3/q+1.
What are the key properties of bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium?
bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium has a molecular weight of 481.56 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-amino-4-(2-cyanophenyl)hexan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 174747839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).