8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium

C31H40O3P+ — CID 175114966

IUPAC8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium
SMILESCC(CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC1COCCO1
InChIInChI=1S/C31H40O3P/c1-27(34-31-26-32-23-24-33-31)16-8-3-2-4-15-25-35(28-17-9-5-10-18-28,29-19-11-6-12-20-29)30-21-13-7-14-22-30/h5-7,9-14,17-22,27,31H,2-4,8,15-16,23-26H2,1H3/q+1
InChIKeyNMYBJLINIPKHDI-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.10
Rot. Bonds13

About 8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium

8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium (PubChem CID 175114966) has the molecular formula C31H40O3P+ and a molecular weight of 491.63 g/mol. Its IUPAC name is 8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium.

Molecular Properties

Compound Name8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium
PubChem CID175114966
Molecular FormulaC31H40O3P+
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium
SMILESCC(CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC1COCCO1
InChIInChI=1S/C31H40O3P/c1-27(34-31-26-32-23-24-33-31)16-8-3-2-4-15-25-35(28-17-9-5-10-18-28,29-19-11-6-12-20-29)30-21-13-7-14-22-30/h5-7,9-14,17-22,27,31H,2-4,8,15-16,23-26H2,1H3/q+1
InChIKeyNMYBJLINIPKHDI-UHFFFAOYSA-N
XLogP6.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium?
The IUPAC name of 8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium (CID 175114966) is 8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium.
What is the SMILES notation for 8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium?
The canonical SMILES for 8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium is CC(CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC1COCCO1.
What is the InChIKey of 8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium?
The InChIKey is NMYBJLINIPKHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O3P/c1-27(34-31-26-32-23-24-33-31)16-8-3-2-4-15-25-35(28-17-9-5-10-18-28,29-19-11-6-12-20-29)30-21-13-7-14-22-30/h5-7,9-14,17-22,27,31H,2-4,8,15-16,23-26H2,1H3/q+1.
What are the key properties of 8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium?
8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium has a molecular weight of 491.63 g/mol, XLogP of 6.10, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-dioxan-2-yloxy)nonyl-triphenylphosphanium is sourced from PubChem (CID 175114966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).