3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium

C36H71NO8P+ — CID 152751313

IUPAC3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium
SMILESCCCCCCC/C=C\CCCCCCCCCC/C=C\CCCCC(=O)OC[C@@H](O)COP(=O)(O)C(C)[N+](C)(C)CCC(O)O
InChIInChI=1S/C36H70NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-36(41)44-31-34(38)32-45-46(42,43)33(2)37(3,4)30-29-35(39)40/h11-12,23-24,33-35,38-40H,5-10,13-22,25-32H2,1-4H3/p+1/b12-11-,24-23-/t33?,34-/m1/s1
InChIKeyKGCSMZXKDBJSQG-MCSZNGPZSA-O
MW676.94 g/mol
LogP8.15
Rot. Bonds32

About 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium

3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium (PubChem CID 152751313) has the molecular formula C36H71NO8P+ and a molecular weight of 676.94 g/mol. Its IUPAC name is 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium
PubChem CID152751313
Molecular FormulaC36H71NO8P+
Molecular Weight676.94 g/mol
Exact Mass676.49
IUPAC Name3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium
SMILESCCCCCCC/C=C\CCCCCCCCCC/C=C\CCCCC(=O)OC[C@@H](O)COP(=O)(O)C(C)[N+](C)(C)CCC(O)O
InChIInChI=1S/C36H70NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-36(41)44-31-34(38)32-45-46(42,43)33(2)37(3,4)30-29-35(39)40/h11-12,23-24,33-35,38-40H,5-10,13-22,25-32H2,1-4H3/p+1/b12-11-,24-23-/t33?,34-/m1/s1
InChIKeyKGCSMZXKDBJSQG-MCSZNGPZSA-O
XLogP8.15
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.94
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium
CID 152751290
3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium
CID 152751309
3,3-dihydroxypropyl-[1-[[(2R)-3-[(5Z,11Z)-hexadeca-5,11-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium
CID 152750011
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium
CID 152762322
2-[[(2R)-3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 42607443
2-[hydroxy-[(2R)-2-hydroxy-3-icos-13-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163188127
2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313987

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium?
The IUPAC name of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium (CID 152751313) is 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium.
What is the SMILES notation for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium?
The canonical SMILES for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium is CCCCCCC/C=C\CCCCCCCCCC/C=C\CCCCC(=O)OC[C@@H](O)COP(=O)(O)C(C)[N+](C)(C)CCC(O)O.
What is the InChIKey of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium?
The InChIKey is KGCSMZXKDBJSQG-MCSZNGPZSA-O. The full InChI is InChI=1S/C36H70NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-36(41)44-31-34(38)32-45-46(42,43)33(2)37(3,4)30-29-35(39)40/h11-12,23-24,33-35,38-40H,5-10,13-22,25-32H2,1-4H3/p+1/b12-11-,24-23-/t33?,34-/m1/s1.
What are the key properties of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium?
3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium has a molecular weight of 676.94 g/mol, XLogP of 8.15, 32 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium is sourced from PubChem (CID 152751313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).