2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate

C41H78NO7P — CID 140575503

IUPAC2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-50(45,46)48-36-35-42)49-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-
InChIKeyOEODZXPJIBTEGU-CLFAGFIQSA-N
MW728.05 g/mol
LogP10.33
Rot. Bonds38

About 2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate

2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate (PubChem CID 140575503) has the molecular formula C41H78NO7P and a molecular weight of 728.05 g/mol. Its IUPAC name is 2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate.

Molecular Properties

Compound Name2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate
PubChem CID140575503
Molecular FormulaC41H78NO7P
Molecular Weight728.05 g/mol
Exact Mass727.55
IUPAC Name2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-50(45,46)48-36-35-42)49-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-
InChIKeyOEODZXPJIBTEGU-CLFAGFIQSA-N
XLogP10.33
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.05
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 102515099
2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate
CID 25203060
2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-[(8Z,11Z)-octadeca-8,11-dienoyl]oxypropyl] phosphate
CID 6473726
2-azaniumylethyl (2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl) phosphate
CID 75228680
2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-icosa-5,8,11,14-tetraenoyloxypropyl] phosphate
CID 171154154
2-azaniumylethyl (1-hexadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) phosphate
CID 155887252
2-azaniumylethyl [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] phosphate
CID 102515168
[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
CID 71627247
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
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 [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate
CID 146037271

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate?
The IUPAC name of 2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate (CID 140575503) is 2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate.
What is the SMILES notation for 2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate?
The canonical SMILES for 2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate?
The InChIKey is OEODZXPJIBTEGU-CLFAGFIQSA-N. The full InChI is InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-50(45,46)48-36-35-42)49-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-.
What are the key properties of 2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate?
2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate has a molecular weight of 728.05 g/mol, XLogP of 10.33, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethoxy-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]phosphinate is sourced from PubChem (CID 140575503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).