bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate

C52H62O6P2 — CID 173322044

IUPACbis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1ccc([P+](CCCO)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([P+](CCCO)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/2C24H28OP.2C2H4O2/c2*1-19-5-11-22(12-6-19)26(18-4-17-25,23-13-7-20(2)8-14-23)24-15-9-21(3)10-16-24;2*1-2(3)4/h2*5-16,25H,4,17-18H2,1-3H3;2*1H3,(H,3,4)/q2*+1;;/p-2
InChIKeyIQTSSDSOYQBAJE-UHFFFAOYSA-L
MW845.01 g/mol
LogP6.09
Rot. Bonds12

About bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate

bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate (PubChem CID 173322044) has the molecular formula C52H62O6P2 and a molecular weight of 845.01 g/mol. Its IUPAC name is bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate.

Molecular Properties

Compound Namebis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate
PubChem CID173322044
Molecular FormulaC52H62O6P2
Molecular Weight845.01 g/mol
Exact Mass844.40
IUPAC Namebis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1ccc([P+](CCCO)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([P+](CCCO)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/2C24H28OP.2C2H4O2/c2*1-19-5-11-22(12-6-19)26(18-4-17-25,23-13-7-20(2)8-14-23)24-15-9-21(3)10-16-24;2*1-2(3)4/h2*5-16,25H,4,17-18H2,1-3H3;2*1H3,(H,3,4)/q2*+1;;/p-2
InChIKeyIQTSSDSOYQBAJE-UHFFFAOYSA-L
XLogP6.09
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate?
The IUPAC name of bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate (CID 173322044) is bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate.
What is the SMILES notation for bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate?
The canonical SMILES for bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate is CC(=O)[O-].CC(=O)[O-].Cc1ccc([P+](CCCO)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([P+](CCCO)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate?
The InChIKey is IQTSSDSOYQBAJE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H28OP.2C2H4O2/c2*1-19-5-11-22(12-6-19)26(18-4-17-25,23-13-7-20(2)8-14-23)24-15-9-21(3)10-16-24;2*1-2(3)4/h2*5-16,25H,4,17-18H2,1-3H3;2*1H3,(H,3,4)/q2*+1;;/p-2.
What are the key properties of bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate?
bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate has a molecular weight of 845.01 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxypropyl-tris(4-methylphenyl)phosphanium) diacetate is sourced from PubChem (CID 173322044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).