[[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate

C20H41N2O7P — CID 10049526

IUPAC[[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate
SMILESCCCCCC(=O)OC[C@H](CNP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C20H41N2O7P/c1-6-8-10-12-19(23)27-17-18(29-20(24)13-11-9-7-2)16-21-30(25,26)28-15-14-22(3,4)5/h18H,6-17H2,1-5H3,(H-,21,25,26)/t18-/m0/s1
InChIKeyVVTFXORSLDXYAX-SFHVURJKSA-N
MW452.53 g/mol
LogP2.38
Rot. Bonds18

About [[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate

[[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate (PubChem CID 10049526) has the molecular formula C20H41N2O7P and a molecular weight of 452.53 g/mol. Its IUPAC name is [[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate.

Molecular Properties

Compound Name[[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate
PubChem CID10049526
Molecular FormulaC20H41N2O7P
Molecular Weight452.53 g/mol
Exact Mass452.27
IUPAC Name[[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate
SMILESCCCCCC(=O)OC[C@H](CNP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C20H41N2O7P/c1-6-8-10-12-19(23)27-17-18(29-20(24)13-11-9-7-2)16-21-30(25,26)28-15-14-22(3,4)5/h18H,6-17H2,1-5H3,(H-,21,25,26)/t18-/m0/s1
InChIKeyVVTFXORSLDXYAX-SFHVURJKSA-N
XLogP2.38
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The IUPAC name of [[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate (CID 10049526) is [[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate.
What is the SMILES notation for [[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The canonical SMILES for [[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate is CCCCCC(=O)OC[C@H](CNP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC.
What is the InChIKey of [[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The InChIKey is VVTFXORSLDXYAX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H41N2O7P/c1-6-8-10-12-19(23)27-17-18(29-20(24)13-11-9-7-2)16-21-30(25,26)28-15-14-22(3,4)5/h18H,6-17H2,1-5H3,(H-,21,25,26)/t18-/m0/s1.
What are the key properties of [[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate?
[[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate has a molecular weight of 452.53 g/mol, XLogP of 2.38, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate is sourced from PubChem (CID 10049526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).