1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium

C45H89NO7P+ — CID 172742219

IUPAC1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium
SMILESCCCCCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C45H88NO7P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(47)51-40-42(41-52-54(49,50)43(9-3)46(4,5)6)53-45(48)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h21,23,42-43H,7-20,22,24-41H2,1-6H3/p+1/b23-21-/t42-,43?/m1/s1
InChIKeyJGFMLHCUSRMSME-ICNDITFDSA-O
MW787.18 g/mol
LogP13.38
Rot. Bonds40

About 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium

1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium (PubChem CID 172742219) has the molecular formula C45H89NO7P+ and a molecular weight of 787.18 g/mol. Its IUPAC name is 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium.

Molecular Properties

Compound Name1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium
PubChem CID172742219
Molecular FormulaC45H89NO7P+
Molecular Weight787.18 g/mol
Exact Mass786.64
IUPAC Name1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium
SMILESCCCCCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C45H88NO7P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(47)51-40-42(41-52-54(49,50)43(9-3)46(4,5)6)53-45(48)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h21,23,42-43H,7-20,22,24-41H2,1-6H3/p+1/b23-21-/t42-,43?/m1/s1
InChIKeyJGFMLHCUSRMSME-ICNDITFDSA-O
XLogP13.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.18
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium with MolForge

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Related Compounds

[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate
CID 172686240
3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium
CID 152762322
[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134741911
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
CID 52928787
[(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134772361
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-icos-11-enoate
CID 131821977
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134746381
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138159754
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 52928919
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
CID 138248355
[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate
CID 172877860
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate
CID 52928822

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium?
The IUPAC name of 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium (CID 172742219) is 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium.
What is the SMILES notation for 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium?
The canonical SMILES for 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium is CCCCCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)C(CC)[N+](C)(C)C.
What is the InChIKey of 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium?
The InChIKey is JGFMLHCUSRMSME-ICNDITFDSA-O. The full InChI is InChI=1S/C45H88NO7P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(47)51-40-42(41-52-54(49,50)43(9-3)46(4,5)6)53-45(48)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h21,23,42-43H,7-20,22,24-41H2,1-6H3/p+1/b23-21-/t42-,43?/m1/s1.
What are the key properties of 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium?
1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium has a molecular weight of 787.18 g/mol, XLogP of 13.38, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 172742219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).