2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate

C48H92N2O12P- — CID 170682463

IUPAC2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCNCC(C)C)OC(=O)CCNCC(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C48H93N2O12P/c1-7-9-11-13-15-17-19-21-23-25-27-29-45(51)57-37-43(61-47(53)30-28-26-24-22-20-18-16-14-12-10-8-2)39-59-63(55,56)60-40-44(62-48(54)32-34-50-36-42(5)6)38-58-46(52)31-33-49-35-41(3)4/h41-44,49-50H,7-40H2,1-6H3,(H,55,56)/p-1/t43-,44?/m1/s1
InChIKeyXYOMKBPDIVKXIH-WARULYAYSA-M
MW920.24 g/mol
LogP10.07
Rot. Bonds46

About 2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate

2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate (PubChem CID 170682463) has the molecular formula C48H92N2O12P- and a molecular weight of 920.24 g/mol. Its IUPAC name is 2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate.

Molecular Properties

Compound Name2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
PubChem CID170682463
Molecular FormulaC48H92N2O12P-
Molecular Weight920.24 g/mol
Exact Mass919.64
IUPAC Name2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCNCC(C)C)OC(=O)CCNCC(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C48H93N2O12P/c1-7-9-11-13-15-17-19-21-23-25-27-29-45(51)57-37-43(61-47(53)30-28-26-24-22-20-18-16-14-12-10-8-2)39-59-63(55,56)60-40-44(62-48(54)32-34-50-36-42(5)6)38-58-46(52)31-33-49-35-41(3)4/h41-44,49-50H,7-40H2,1-6H3,(H,55,56)/p-1/t43-,44?/m1/s1
InChIKeyXYOMKBPDIVKXIH-WARULYAYSA-M
XLogP10.07
TPSA187.85 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.24
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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
calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162453555
magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162785566
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
[(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
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate?
The IUPAC name of 2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate (CID 170682463) is 2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate.
What is the SMILES notation for 2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate?
The canonical SMILES for 2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CCNCC(C)C)OC(=O)CCNCC(C)C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate?
The InChIKey is XYOMKBPDIVKXIH-WARULYAYSA-M. The full InChI is InChI=1S/C48H93N2O12P/c1-7-9-11-13-15-17-19-21-23-25-27-29-45(51)57-37-43(61-47(53)30-28-26-24-22-20-18-16-14-12-10-8-2)39-59-63(55,56)60-40-44(62-48(54)32-34-50-36-42(5)6)38-58-46(52)31-33-49-35-41(3)4/h41-44,49-50H,7-40H2,1-6H3,(H,55,56)/p-1/t43-,44?/m1/s1.
What are the key properties of 2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate?
2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate has a molecular weight of 920.24 g/mol, XLogP of 10.07, 46 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate is sourced from PubChem (CID 170682463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).