4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide

C30H36IO4P — CID 88797770

IUPAC4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide
SMILES[I-].c1ccc([P+](CCCCC2OCCOC2C2COCCO2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H36O4P.HI/c1-4-12-25(13-5-1)35(26-14-6-2-7-15-26,27-16-8-3-9-17-27)23-11-10-18-28-30(34-22-21-32-28)29-24-31-19-20-33-29;/h1-9,12-17,28-30H,10-11,18-24H2;1H/q+1;/p-1
InChIKeyPCUKFJNLPUEHAL-UHFFFAOYSA-M
MW618.49 g/mol
LogP1.35
Rot. Bonds9

About 4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide

4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide (PubChem CID 88797770) has the molecular formula C30H36IO4P and a molecular weight of 618.49 g/mol. Its IUPAC name is 4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide.

Molecular Properties

Compound Name4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide
PubChem CID88797770
Molecular FormulaC30H36IO4P
Molecular Weight618.49 g/mol
Exact Mass618.14
IUPAC Name4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide
SMILES[I-].c1ccc([P+](CCCCC2OCCOC2C2COCCO2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H36O4P.HI/c1-4-12-25(13-5-1)35(26-14-6-2-7-15-26,27-16-8-3-9-17-27)23-11-10-18-28-30(34-22-21-32-28)29-24-31-19-20-33-29;/h1-9,12-17,28-30H,10-11,18-24H2;1H/q+1;/p-1
InChIKeyPCUKFJNLPUEHAL-UHFFFAOYSA-M
XLogP1.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.49
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide?
The IUPAC name of 4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide (CID 88797770) is 4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide.
What is the SMILES notation for 4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide?
The canonical SMILES for 4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide is [I-].c1ccc([P+](CCCCC2OCCOC2C2COCCO2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide?
The InChIKey is PCUKFJNLPUEHAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36O4P.HI/c1-4-12-25(13-5-1)35(26-14-6-2-7-15-26,27-16-8-3-9-17-27)23-11-10-18-28-30(34-22-21-32-28)29-24-31-19-20-33-29;/h1-9,12-17,28-30H,10-11,18-24H2;1H/q+1;/p-1.
What are the key properties of 4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide?
4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide has a molecular weight of 618.49 g/mol, XLogP of 1.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-dioxan-2-yl)-1,4-dioxan-2-yl]butyl-triphenylphosphanium iodide is sourced from PubChem (CID 88797770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).