[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate

C52H100NO7P — CID 172686240

IUPAC[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])C(CCCCC)[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C52H100NO7P/c1-7-10-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-42-45-51(54)58-47-49(48-59-61(56,57)50(53(4,5)6)44-41-12-9-3)60-52(55)46-43-40-38-36-34-32-29-24-22-20-18-16-14-11-8-2/h23-25,29,49-50H,7-22,26-28,30-48H2,1-6H3/b25-23-,29-24-/t49-,50?/m1/s1
InChIKeyBBOIHKGTNSCMOW-JXSLJLMKSA-N
MW882.35 g/mol
LogP15.26
Rot. Bonds46

About [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate

[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate (PubChem CID 172686240) has the molecular formula C52H100NO7P and a molecular weight of 882.35 g/mol. Its IUPAC name is [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate.

Molecular Properties

Compound Name[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate
PubChem CID172686240
Molecular FormulaC52H100NO7P
Molecular Weight882.35 g/mol
Exact Mass881.72
IUPAC Name[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])C(CCCCC)[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C52H100NO7P/c1-7-10-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-42-45-51(54)58-47-49(48-59-61(56,57)50(53(4,5)6)44-41-12-9-3)60-52(55)46-43-40-38-36-34-32-29-24-22-20-18-16-14-11-8-2/h23-25,29,49-50H,7-22,26-28,30-48H2,1-6H3/b25-23-,29-24-/t49-,50?/m1/s1
InChIKeyBBOIHKGTNSCMOW-JXSLJLMKSA-N
XLogP15.26
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.35
LogP ≤ 515.26
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-10-enoyl]oxypropoxy]phosphoryl]propyl-trimethylazanium
CID 172742219
[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
CID 71627247
1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate
CID 172750303
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655
[(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate
CID 172826092
1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate
CID 172730700
sodium [3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] hydrogen phosphate
CID 167994139
[(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)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 118698109
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (E)-octadec-9-enoate
CID 134740038

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate?
The IUPAC name of [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate (CID 172686240) is [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate.
What is the SMILES notation for [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate?
The canonical SMILES for [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])C(CCCCC)[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate?
The InChIKey is BBOIHKGTNSCMOW-JXSLJLMKSA-N. The full InChI is InChI=1S/C52H100NO7P/c1-7-10-13-15-17-19-21-23-25-26-27-28-30-31-33-35-37-39-42-45-51(54)58-47-49(48-59-61(56,57)50(53(4,5)6)44-41-12-9-3)60-52(55)46-43-40-38-36-34-32-29-24-22-20-18-16-14-11-8-2/h23-25,29,49-50H,7-22,26-28,30-48H2,1-6H3/b25-23-,29-24-/t49-,50?/m1/s1.
What are the key properties of [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate?
[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate has a molecular weight of 882.35 g/mol, XLogP of 15.26, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-[1-(trimethylazaniumyl)hexyl]phosphinate is sourced from PubChem (CID 172686240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).