13,13-diethoxytridecyl(triphenyl)phosphanium

C35H50O2P+ — CID 156628251

IUPAC13,13-diethoxytridecyl(triphenyl)phosphanium
SMILESCCOC(CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C35H50O2P/c1-3-36-35(37-4-2)30-22-11-9-7-5-6-8-10-12-23-31-38(32-24-16-13-17-25-32,33-26-18-14-19-27-33)34-28-20-15-21-29-34/h13-21,24-29,35H,3-12,22-23,30-31H2,1-2H3/q+1
InChIKeyXMVHNCTZFDHUBL-UHFFFAOYSA-N
MW533.76 g/mol
LogP8.67
Rot. Bonds20

About 13,13-diethoxytridecyl(triphenyl)phosphanium

13,13-diethoxytridecyl(triphenyl)phosphanium (PubChem CID 156628251) has the molecular formula C35H50O2P+ and a molecular weight of 533.76 g/mol. Its IUPAC name is 13,13-diethoxytridecyl(triphenyl)phosphanium.

Molecular Properties

Compound Name13,13-diethoxytridecyl(triphenyl)phosphanium
PubChem CID156628251
Molecular FormulaC35H50O2P+
Molecular Weight533.76 g/mol
Exact Mass533.35
IUPAC Name13,13-diethoxytridecyl(triphenyl)phosphanium
SMILESCCOC(CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C35H50O2P/c1-3-36-35(37-4-2)30-22-11-9-7-5-6-8-10-12-23-31-38(32-24-16-13-17-25-32,33-26-18-14-19-27-33)34-28-20-15-21-29-34/h13-21,24-29,35H,3-12,22-23,30-31H2,1-2H3/q+1
InChIKeyXMVHNCTZFDHUBL-UHFFFAOYSA-N
XLogP8.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5,5-diethoxypentyl(triphenyl)phosphanium
CID 156628237
5-(1-ethoxyethoxy)pentyl-triphenylphosphanium
CID 71386152
[(Z)-11,11-dipropoxyundec-4-enyl]-triphenylphosphanium chloride
CID 175312685
[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium
CID 175312604
hexyl(triphenyl)phosphanium
CID 2724570
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
CID 175312666
dodecyl(triphenyl)phosphanium iodide
CID 22245251
triphenyl(undecyl)phosphanium chloride
CID 22921220
dodecyl(triphenyl)phosphanium fluoride
CID 88725542
11,11-diheptoxyundec-4-enyl(triphenyl)phosphanium chloride
CID 175312709
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859

Frequently Asked Questions

What is the IUPAC name of 13,13-diethoxytridecyl(triphenyl)phosphanium?
The IUPAC name of 13,13-diethoxytridecyl(triphenyl)phosphanium (CID 156628251) is 13,13-diethoxytridecyl(triphenyl)phosphanium.
What is the SMILES notation for 13,13-diethoxytridecyl(triphenyl)phosphanium?
The canonical SMILES for 13,13-diethoxytridecyl(triphenyl)phosphanium is CCOC(CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCC.
What is the InChIKey of 13,13-diethoxytridecyl(triphenyl)phosphanium?
The InChIKey is XMVHNCTZFDHUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O2P/c1-3-36-35(37-4-2)30-22-11-9-7-5-6-8-10-12-23-31-38(32-24-16-13-17-25-32,33-26-18-14-19-27-33)34-28-20-15-21-29-34/h13-21,24-29,35H,3-12,22-23,30-31H2,1-2H3/q+1.
What are the key properties of 13,13-diethoxytridecyl(triphenyl)phosphanium?
13,13-diethoxytridecyl(triphenyl)phosphanium has a molecular weight of 533.76 g/mol, XLogP of 8.67, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-diethoxytridecyl(triphenyl)phosphanium is sourced from PubChem (CID 156628251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).