magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)

C84H156MgO24P2 — CID 162785566

IUPACmagnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCC)OC(=O)CCC)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCC)OC(=O)CCC)OC(=O)CCCCCCCCCCCCC.[Mg+2]
InChIInChI=1S/2C42H79O12P.Mg/c2*1-5-9-11-13-15-17-19-21-23-25-27-31-40(44)50-34-38(54-42(46)32-28-26-24-22-20-18-16-14-12-10-6-2)36-52-55(47,48)51-35-37(53-41(45)30-8-4)33-49-39(43)29-7-3;/h2*37-38H,5-36H2,1-4H3,(H,47,48);/q;;+2/p-2/t2*37?,38-;/m11./s1
InChIKeyKOEFDEVELRQEAV-ADFFFHSASA-L
MW1636.40 g/mol
LogP20.42
Rot. Bonds80

About magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)

magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate) (PubChem CID 162785566) has the molecular formula C84H156MgO24P2 and a molecular weight of 1636.40 g/mol. Its IUPAC name is magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate).

Molecular Properties

Compound Namemagnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
PubChem CID162785566
Molecular FormulaC84H156MgO24P2
Molecular Weight1636.40 g/mol
Exact Mass1635.03
IUPAC Namemagnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCC)OC(=O)CCC)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCC)OC(=O)CCC)OC(=O)CCCCCCCCCCCCC.[Mg+2]
InChIInChI=1S/2C42H79O12P.Mg/c2*1-5-9-11-13-15-17-19-21-23-25-27-31-40(44)50-34-38(54-42(46)32-28-26-24-22-20-18-16-14-12-10-6-2)36-52-55(47,48)51-35-37(53-41(45)30-8-4)33-49-39(43)29-7-3;/h2*37-38H,5-36H2,1-4H3,(H,47,48);/q;;+2/p-2/t2*37?,38-;/m11./s1
InChIKeyKOEFDEVELRQEAV-ADFFFHSASA-L
XLogP20.42
TPSA327.58 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds80
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001636.40
LogP ≤ 520.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 167346635
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
(2-butanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 15166674
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655
calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162453555
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)?
The IUPAC name of magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate) (CID 162785566) is magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate).
What is the SMILES notation for magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)?
The canonical SMILES for magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate) is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCC)OC(=O)CCC)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCC)OC(=O)CCC)OC(=O)CCCCCCCCCCCCC.[Mg+2].
What is the InChIKey of magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)?
The InChIKey is KOEFDEVELRQEAV-ADFFFHSASA-L. The full InChI is InChI=1S/2C42H79O12P.Mg/c2*1-5-9-11-13-15-17-19-21-23-25-27-31-40(44)50-34-38(54-42(46)32-28-26-24-22-20-18-16-14-12-10-6-2)36-52-55(47,48)51-35-37(53-41(45)30-8-4)33-49-39(43)29-7-3;/h2*37-38H,5-36H2,1-4H3,(H,47,48);/q;;+2/p-2/t2*37?,38-;/m11./s1.
What are the key properties of magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)?
magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate) has a molecular weight of 1636.40 g/mol, XLogP of 20.42, 80 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate) is sourced from PubChem (CID 162785566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).