2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C26H53NO6P+ — CID 71582868

IUPAC2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@@H]1OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C26H52NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-20-26(25(28)31-7-2)21-18-19-24(26)33-34(29,30)32-23-22-27(3,4)5/h24H,6-23H2,1-5H3/p+1/t24-,26+/m0/s1
InChIKeyPDOBCFGGVXQZBF-AZGAKELHSA-O
MW506.69 g/mol
LogP6.63
Rot. Bonds20

About 2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 71582868) has the molecular formula C26H53NO6P+ and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID71582868
Molecular FormulaC26H53NO6P+
Molecular Weight506.69 g/mol
Exact Mass506.36
IUPAC Name2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@@H]1OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C26H52NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-20-26(25(28)31-7-2)21-18-19-24(26)33-34(29,30)32-23-22-27(3,4)5/h24H,6-23H2,1-5H3/p+1/t24-,26+/m0/s1
InChIKeyPDOBCFGGVXQZBF-AZGAKELHSA-O
XLogP6.63
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.63
H-Bond Donors ≤ 51
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

[(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71680562
2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 56970798
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-methylpropyl 1-butyl-2-propoxycyclopentane-1-carboxylate
CID 141100879
2-[hydroxy(pentadecyl)phosphoryl]oxyethyl-trimethylazanium
CID 135313648
2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
CID 174480376
2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 88691775
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10438123

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 71582868) is 2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@@H]1OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PDOBCFGGVXQZBF-AZGAKELHSA-O. The full InChI is InChI=1S/C26H52NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-20-26(25(28)31-7-2)21-18-19-24(26)33-34(29,30)32-23-22-27(3,4)5/h24H,6-23H2,1-5H3/p+1/t24-,26+/m0/s1.
What are the key properties of 2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 506.69 g/mol, XLogP of 6.63, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 71582868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).