[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C29H60NO6P — CID 87063222

IUPAC[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIInChI=1S/C29H60NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-34-27-29(33-5)28-36-37(31,32)35-26-24-30(2,3)4/h18-19,29H,6-17,20-28H2,1-5H3/b19-18-/t29-/m1/s1
InChIKeyADTSITDPVGUEGF-CUNTYZFUSA-N
MW549.77 g/mol
LogP7.04
Rot. Bonds28

About [(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87063222) has the molecular formula C29H60NO6P and a molecular weight of 549.77 g/mol. Its IUPAC name is [(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87063222
Molecular FormulaC29H60NO6P
Molecular Weight549.77 g/mol
Exact Mass549.42
IUPAC Name[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIInChI=1S/C29H60NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-34-27-29(33-5)28-36-37(31,32)35-26-24-30(2,3)4/h18-19,29H,6-17,20-28H2,1-5H3/b19-18-/t29-/m1/s1
InChIKeyADTSITDPVGUEGF-CUNTYZFUSA-N
XLogP7.04
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.77
LogP ≤ 57.04
H-Bond Donors ≤ 50
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'}

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Related Compounds

[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10075413
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-nonadec-6-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063036
[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165315724
[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165308773
[3-[(Z)-hexadec-9-enoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138260945
[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138118781
[3-docosoxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165322302
[3-decoxy-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285762
[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247801

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87063222) is [(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC.
What is the InChIKey of [(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ADTSITDPVGUEGF-CUNTYZFUSA-N. The full InChI is InChI=1S/C29H60NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-34-27-29(33-5)28-36-37(31,32)35-26-24-30(2,3)4/h18-19,29H,6-17,20-28H2,1-5H3/b19-18-/t29-/m1/s1.
What are the key properties of [(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 549.77 g/mol, XLogP of 7.04, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87063222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).