[3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate

C26H54NO6P — CID 172828441

IUPAC[3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
SMILESCCCCCCCCCCCCC(CC)CCOCC(COP(=O)([O-])CC[N+](C)(C)C)OC=O
InChIInChI=1S/C26H54NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-25(7-2)18-20-31-22-26(32-24-28)23-33-34(29,30)21-19-27(3,4)5/h24-26H,6-23H2,1-5H3
InChIKeyVEQROSTUZJGSCQ-UHFFFAOYSA-N
MW507.69 g/mol
LogP5.55
Rot. Bonds25

About [3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate

[3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate (PubChem CID 172828441) has the molecular formula C26H54NO6P and a molecular weight of 507.69 g/mol. Its IUPAC name is [3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate.

Molecular Properties

Compound Name[3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
PubChem CID172828441
Molecular FormulaC26H54NO6P
Molecular Weight507.69 g/mol
Exact Mass507.37
IUPAC Name[3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
SMILESCCCCCCCCCCCCC(CC)CCOCC(COP(=O)([O-])CC[N+](C)(C)C)OC=O
InChIInChI=1S/C26H54NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-25(7-2)18-20-31-22-26(32-24-28)23-33-34(29,30)21-19-27(3,4)5/h24-26H,6-23H2,1-5H3
InChIKeyVEQROSTUZJGSCQ-UHFFFAOYSA-N
XLogP5.55
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
CID 172821649
2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium)
CID 19078835
[2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
CID 172847161
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88672360
[(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 46934717
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate?
The IUPAC name of [3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate (CID 172828441) is [3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate.
What is the SMILES notation for [3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate?
The canonical SMILES for [3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate is CCCCCCCCCCCCC(CC)CCOCC(COP(=O)([O-])CC[N+](C)(C)C)OC=O.
What is the InChIKey of [3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate?
The InChIKey is VEQROSTUZJGSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-25(7-2)18-20-31-22-26(32-24-28)23-33-34(29,30)21-19-27(3,4)5/h24-26H,6-23H2,1-5H3.
What are the key properties of [3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate?
[3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate has a molecular weight of 507.69 g/mol, XLogP of 5.55, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate is sourced from PubChem (CID 172828441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).