[(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate

C27H57N2O6P — CID 46934717

IUPAC[(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
SMILESCCCCCCCCCCCCCCCCOC[C@H](CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC
InChIInChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-25-26(35-27(30)28-2)20-24-36(31,32)34-23-21-29(3,4)5/h26H,6-25H2,1-5H3,(H-,28,30,31,32)/t26-/m0/s1
InChIKeyBTKZMVKCHJNWAE-SANMLTNESA-N
MW536.74 g/mol
LogP5.88
Rot. Bonds25

About [(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate

[(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate (PubChem CID 46934717) has the molecular formula C27H57N2O6P and a molecular weight of 536.74 g/mol. Its IUPAC name is [(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate.

Molecular Properties

Compound Name[(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
PubChem CID46934717
Molecular FormulaC27H57N2O6P
Molecular Weight536.74 g/mol
Exact Mass536.40
IUPAC Name[(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
SMILESCCCCCCCCCCCCCCCCOC[C@H](CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC
InChIInChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-25-26(35-27(30)28-2)20-24-36(31,32)34-23-21-29(3,4)5/h26H,6-25H2,1-5H3,(H-,28,30,31,32)/t26-/m0/s1
InChIKeyBTKZMVKCHJNWAE-SANMLTNESA-N
XLogP5.88
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.88
H-Bond Donors ≤ 51
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

[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71684644
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101270712
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313161
(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
CID 172821649
(3-decoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165284988

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The IUPAC name of [(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate (CID 46934717) is [(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate.
What is the SMILES notation for [(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The canonical SMILES for [(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate is CCCCCCCCCCCCCCCCOC[C@H](CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC.
What is the InChIKey of [(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The InChIKey is BTKZMVKCHJNWAE-SANMLTNESA-N. The full InChI is InChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-25-26(35-27(30)28-2)20-24-36(31,32)34-23-21-29(3,4)5/h26H,6-25H2,1-5H3,(H-,28,30,31,32)/t26-/m0/s1.
What are the key properties of [(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
[(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate has a molecular weight of 536.74 g/mol, XLogP of 5.88, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate is sourced from PubChem (CID 46934717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).