[(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate

C27H54NO6P — CID 71680562

IUPAC[(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C27H54NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-27(26(29)32-7-2)22-19-20-25(27)34-35(30,31)33-24-23-28(3,4)5/h25H,6-24H2,1-5H3/t25-,27-/m1/s1
InChIKeyFHRCBQQJZKPLFF-XNMGPUDCSA-N
MW519.70 g/mol
LogP6.39
Rot. Bonds21

About [(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate

[(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 71680562) has the molecular formula C27H54NO6P and a molecular weight of 519.70 g/mol. Its IUPAC name is [(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID71680562
Molecular FormulaC27H54NO6P
Molecular Weight519.70 g/mol
Exact Mass519.37
IUPAC Name[(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C27H54NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-27(26(29)32-7-2)22-19-20-25(27)34-35(30,31)33-24-23-28(3,4)5/h25H,6-24H2,1-5H3/t25-,27-/m1/s1
InChIKeyFHRCBQQJZKPLFF-XNMGPUDCSA-N
XLogP6.39
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[[(1S,2R)-2-ethoxycarbonyl-2-tridecylcyclopentyl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71582868
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
2-methylpropyl 1-butyl-2-propoxycyclopentane-1-carboxylate
CID 141100879
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
cyclohexyl decyl phosphate
CID 23362679
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691859
(3-octadecoxy-2-piperidin-1-ylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10099661
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
[1-[(2-ethoxy-2-oxoethyl)amino]-3-octadecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312937
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 71680562) is [(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC[C@@]1(C(=O)OCC)CCC[C@H]1OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is FHRCBQQJZKPLFF-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H54NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-27(26(29)32-7-2)22-19-20-25(27)34-35(30,31)33-24-23-28(3,4)5/h25H,6-24H2,1-5H3/t25-,27-/m1/s1.
What are the key properties of [(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 519.70 g/mol, XLogP of 6.39, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-ethoxycarbonyl-2-tetradecylcyclopentyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 71680562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).