[2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium

C51H97NO10P+ — CID 123659027

IUPAC[2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC(COC(=O)CCCCC)C[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C51H96NO10P/c1-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-41-50(54)59-45-48(61-51(55)42-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-2)46-60-63(56,57)62-47(43-52(4,5)6)44-58-49(53)40-37-12-9-3/h23-26,47-48H,7-22,27-46H2,1-6H3/p+1/t47?,48-/m1/s1
InChIKeyPVOANXIUAABOPO-YZMWRMHMSA-O
MW915.31 g/mol
LogP13.85
Rot. Bonds46

About [2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium

[2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium (PubChem CID 123659027) has the molecular formula C51H97NO10P+ and a molecular weight of 915.31 g/mol. Its IUPAC name is [2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium
PubChem CID123659027
Molecular FormulaC51H97NO10P+
Molecular Weight915.31 g/mol
Exact Mass914.68
IUPAC Name[2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC(COC(=O)CCCCC)C[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C51H96NO10P/c1-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-41-50(54)59-45-48(61-51(55)42-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-2)46-60-63(56,57)62-47(43-52(4,5)6)44-58-49(53)40-37-12-9-3/h23-26,47-48H,7-22,27-46H2,1-6H3/p+1/t47?,48-/m1/s1
InChIKeyPVOANXIUAABOPO-YZMWRMHMSA-O
XLogP13.85
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.31
LogP ≤ 513.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

[(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
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53479498
2-[hydroxy-[3-pentadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138203632
2-[hydroxy-[(2R)-3-[(E)-octadec-7-enoyl]oxy-2-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134735290
2-[hydroxy-[(2S)-3-[(E)-pentadec-9-enoyl]oxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134742577
2-[[(2R)-2-docosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923140
2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923522
2-[[(2R)-3-dodecanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134782514
2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134718577
2-[[(2R)-3-decanoyloxy-2-[(E)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134754122
2-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138215478
2-[[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138305184

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium?
The IUPAC name of [2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium (CID 123659027) is [2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium.
What is the SMILES notation for [2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium?
The canonical SMILES for [2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC(COC(=O)CCCCC)C[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium?
The InChIKey is PVOANXIUAABOPO-YZMWRMHMSA-O. The full InChI is InChI=1S/C51H96NO10P/c1-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-41-50(54)59-45-48(61-51(55)42-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-2)46-60-63(56,57)62-47(43-52(4,5)6)44-58-49(53)40-37-12-9-3/h23-26,47-48H,7-22,27-46H2,1-6H3/p+1/t47?,48-/m1/s1.
What are the key properties of [2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium?
[2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium has a molecular weight of 915.31 g/mol, XLogP of 13.85, 46 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium is sourced from PubChem (CID 123659027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).