[3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium

C28H36OP+ — CID 170390397

IUPAC[3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium
SMILESCC(C)CCOC(C)(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36OP/c1-24(2)20-22-29-28(3,4)21-23-30(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24H,20-23H2,1-4H3/q+1
InChIKeyRRLKTWNMZRILFD-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.21
Rot. Bonds10

About [3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium

[3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium (PubChem CID 170390397) has the molecular formula C28H36OP+ and a molecular weight of 419.57 g/mol. Its IUPAC name is [3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium.

Molecular Properties

Compound Name[3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium
PubChem CID170390397
Molecular FormulaC28H36OP+
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name[3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium
SMILESCC(C)CCOC(C)(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36OP/c1-24(2)20-22-29-28(3,4)21-23-30(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24H,20-23H2,1-4H3/q+1
InChIKeyRRLKTWNMZRILFD-UHFFFAOYSA-N
XLogP6.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium?
The IUPAC name of [3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium (CID 170390397) is [3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium.
What is the SMILES notation for [3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium?
The canonical SMILES for [3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium is CC(C)CCOC(C)(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium?
The InChIKey is RRLKTWNMZRILFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36OP/c1-24(2)20-22-29-28(3,4)21-23-30(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24H,20-23H2,1-4H3/q+1.
What are the key properties of [3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium?
[3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium has a molecular weight of 419.57 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(3-methylbutoxy)butyl]-triphenylphosphanium is sourced from PubChem (CID 170390397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).