tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate

C69H111N6O16P — CID 168863492

IUPACtris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate
SMILESCOCC1(CC(CC2(COC)C(=O)C3CCN2C(C)C3)OP(=O)(OC(CC2(COC)C(=O)C3CCN2C(C)C3)CC2(COC)C(=O)C3CCN2C(C)C3)OC(CC2(COC)C(=O)C3CCN2C(C)C3)CC2(COC)C(=O)C3CCN2C(C)C3)C(=O)C2CCN1C(C)C2
InChIInChI=1S/C69H111N6O16P/c1-43-25-49-13-19-70(43)64(37-83-7,58(49)76)31-55(32-65(38-84-8)59(77)50-14-20-71(65)44(2)26-50)89-92(82,90-56(33-66(39-85-9)60(78)51-15-21-72(66)45(3)27-51)34-67(40-86-10)61(79)52-16-22-73(67)46(4)28-52)91-57(35-68(41-87-11)62(80)53-17-23-74(68)47(5)29-53)36-69(42-88-12)63(81)54-18-24-75(69)48(6)30-54/h43-57H,13-42H2,1-12H3
InChIKeyRYYDIJDRBWZZCG-UHFFFAOYSA-N
MW1311.65 g/mol
LogP6.00
Rot. Bonds30

About tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate

tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate (PubChem CID 168863492) has the molecular formula C69H111N6O16P and a molecular weight of 1311.65 g/mol. Its IUPAC name is tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate.

Molecular Properties

Compound Nametris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate
PubChem CID168863492
Molecular FormulaC69H111N6O16P
Molecular Weight1311.65 g/mol
Exact Mass1310.78
IUPAC Nametris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate
SMILESCOCC1(CC(CC2(COC)C(=O)C3CCN2C(C)C3)OP(=O)(OC(CC2(COC)C(=O)C3CCN2C(C)C3)CC2(COC)C(=O)C3CCN2C(C)C3)OC(CC2(COC)C(=O)C3CCN2C(C)C3)CC2(COC)C(=O)C3CCN2C(C)C3)C(=O)C2CCN1C(C)C2
InChIInChI=1S/C69H111N6O16P/c1-43-25-49-13-19-70(43)64(37-83-7,58(49)76)31-55(32-65(38-84-8)59(77)50-14-20-71(65)44(2)26-50)89-92(82,90-56(33-66(39-85-9)60(78)51-15-21-72(66)45(3)27-51)34-67(40-86-10)61(79)52-16-22-73(67)46(4)28-52)91-57(35-68(41-87-11)62(80)53-17-23-74(68)47(5)29-53)36-69(42-88-12)63(81)54-18-24-75(69)48(6)30-54/h43-57H,13-42H2,1-12H3
InChIKeyRYYDIJDRBWZZCG-UHFFFAOYSA-N
XLogP6.00
TPSA222.00 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.65
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate?
The IUPAC name of tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate (CID 168863492) is tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate.
What is the SMILES notation for tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate?
The canonical SMILES for tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate is COCC1(CC(CC2(COC)C(=O)C3CCN2C(C)C3)OP(=O)(OC(CC2(COC)C(=O)C3CCN2C(C)C3)CC2(COC)C(=O)C3CCN2C(C)C3)OC(CC2(COC)C(=O)C3CCN2C(C)C3)CC2(COC)C(=O)C3CCN2C(C)C3)C(=O)C2CCN1C(C)C2.
What is the InChIKey of tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate?
The InChIKey is RYYDIJDRBWZZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H111N6O16P/c1-43-25-49-13-19-70(43)64(37-83-7,58(49)76)31-55(32-65(38-84-8)59(77)50-14-20-71(65)44(2)26-50)89-92(82,90-56(33-66(39-85-9)60(78)51-15-21-72(66)45(3)27-51)34-67(40-86-10)61(79)52-16-22-73(67)46(4)28-52)91-57(35-68(41-87-11)62(80)53-17-23-74(68)47(5)29-53)36-69(42-88-12)63(81)54-18-24-75(69)48(6)30-54/h43-57H,13-42H2,1-12H3.
What are the key properties of tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate?
tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate has a molecular weight of 1311.65 g/mol, XLogP of 6.00, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1,3-bis[2-(methoxymethyl)-6-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]propan-2-yl] phosphate is sourced from PubChem (CID 168863492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).