[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate

C31H64NO5P — CID 56971024

IUPAC[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCO[C@@H]1CCC[C@H]1COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C31H64NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-31-25-23-24-30(31)29-37-38(33,34)36-28-26-32(2,3)4/h30-31H,5-29H2,1-4H3/t30-,31+/m0/s1
InChIKeyZQIKYHQXYSAZRQ-IOWSJCHKSA-N
MW561.83 g/mol
LogP8.42
Rot. Bonds27

About [(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate

[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 56971024) has the molecular formula C31H64NO5P and a molecular weight of 561.83 g/mol. Its IUPAC name is [(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID56971024
Molecular FormulaC31H64NO5P
Molecular Weight561.83 g/mol
Exact Mass561.45
IUPAC Name[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCO[C@@H]1CCC[C@H]1COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C31H64NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-31-25-23-24-30(31)29-37-38(33,34)36-28-26-32(2,3)4/h30-31H,5-29H2,1-4H3/t30-,31+/m0/s1
InChIKeyZQIKYHQXYSAZRQ-IOWSJCHKSA-N
XLogP8.42
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 56970798
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11039400
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22841022
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate (CID 56971024) is [(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCO[C@@H]1CCC[C@H]1COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZQIKYHQXYSAZRQ-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H64NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-35-31-25-23-24-30(31)29-37-38(33,34)36-28-26-32(2,3)4/h30-31H,5-29H2,1-4H3/t30-,31+/m0/s1.
What are the key properties of [(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate?
[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 561.83 g/mol, XLogP of 8.42, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 56971024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).