tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride

C35H70Cl2O6P2 — CID 10010089

IUPACtributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride
SMILESCCCC[P+](CCCC)(CCCC)CC(=O)OCC(COC(=O)C(C)C)OC(=O)C[P+](CCCC)(CCCC)CCCC.[Cl-].[Cl-]
InChIInChI=1S/C35H70O6P2.2ClH/c1-9-15-21-42(22-16-10-2,23-17-11-3)29-33(36)39-27-32(28-40-35(38)31(7)8)41-34(37)30-43(24-18-12-4,25-19-13-5)26-20-14-6;;/h31-32H,9-30H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyUSIAPJNAMXSJCC-UHFFFAOYSA-L
MW719.79 g/mol
LogP3.48
Rot. Bonds28

About tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride

tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride (PubChem CID 10010089) has the molecular formula C35H70Cl2O6P2 and a molecular weight of 719.79 g/mol. Its IUPAC name is tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride.

Molecular Properties

Compound Nametributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride
PubChem CID10010089
Molecular FormulaC35H70Cl2O6P2
Molecular Weight719.79 g/mol
Exact Mass718.40
IUPAC Nametributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride
SMILESCCCC[P+](CCCC)(CCCC)CC(=O)OCC(COC(=O)C(C)C)OC(=O)C[P+](CCCC)(CCCC)CCCC.[Cl-].[Cl-]
InChIInChI=1S/C35H70O6P2.2ClH/c1-9-15-21-42(22-16-10-2,23-17-11-3)29-33(36)39-27-32(28-40-35(38)31(7)8)41-34(37)30-43(24-18-12-4,25-19-13-5)26-20-14-6;;/h31-32H,9-30H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyUSIAPJNAMXSJCC-UHFFFAOYSA-L
XLogP3.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.79
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
[2-(2-ethylhexanoyloxy)-3-(3-ethylhexanoyloxy)propyl] 2-ethylhexanoate
CID 122130018
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
1,3-bis(2-methylpropanoyloxy)propan-2-yl 9-methyldecanoate
CID 167663886
[(2R)-3-dodecanoyloxy-2-(18-methylicosanoyloxy)propyl] henicosanoate
CID 131774210
[(2R)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate
CID 131806535
[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] 22-methyltetracosanoate
CID 131807166
[(2S)-1-(14-methylhexadecanoyloxy)-3-octadecanoyloxypropan-2-yl] henicosanoate
CID 131817310
[(2S)-3-dodecanoyloxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate
CID 131803883
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
CID 131805472
[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131774832
[(2S)-3-(14-methylhexadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate
CID 131775459

Frequently Asked Questions

What is the IUPAC name of tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride?
The IUPAC name of tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride (CID 10010089) is tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride.
What is the SMILES notation for tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride?
The canonical SMILES for tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride is CCCC[P+](CCCC)(CCCC)CC(=O)OCC(COC(=O)C(C)C)OC(=O)C[P+](CCCC)(CCCC)CCCC.[Cl-].[Cl-].
What is the InChIKey of tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride?
The InChIKey is USIAPJNAMXSJCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H70O6P2.2ClH/c1-9-15-21-42(22-16-10-2,23-17-11-3)29-33(36)39-27-32(28-40-35(38)31(7)8)41-34(37)30-43(24-18-12-4,25-19-13-5)26-20-14-6;;/h31-32H,9-30H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride?
tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride has a molecular weight of 719.79 g/mol, XLogP of 3.48, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[2-[1-(2-methylpropanoyloxy)-3-(2-tributylphosphaniumylacetyl)oxypropan-2-yl]oxy-2-oxoethyl]phosphanium dichloride is sourced from PubChem (CID 10010089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).