(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate

C27H50NO6PS — CID 10256928

IUPAC(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate
SMILESCCCCCCCCCCCCCCCCOCC(CCP(=O)([O-])OCC[n+]1ccsc1)OC(C)=O
InChIInChI=1S/C27H50NO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32-24-27(34-26(2)29)17-22-35(30,31)33-21-18-28-19-23-36-25-28/h19,23,25,27H,3-18,20-22,24H2,1-2H3
InChIKeyYWPXFGMIURRSHT-UHFFFAOYSA-N
MW547.74 g/mol
LogP6.43
Rot. Bonds25

About (3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate

(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate (PubChem CID 10256928) has the molecular formula C27H50NO6PS and a molecular weight of 547.74 g/mol. Its IUPAC name is (3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate.

Molecular Properties

Compound Name(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate
PubChem CID10256928
Molecular FormulaC27H50NO6PS
Molecular Weight547.74 g/mol
Exact Mass547.31
IUPAC Name(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate
SMILESCCCCCCCCCCCCCCCCOCC(CCP(=O)([O-])OCC[n+]1ccsc1)OC(C)=O
InChIInChI=1S/C27H50NO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32-24-27(34-26(2)29)17-22-35(30,31)33-21-18-28-19-23-36-25-28/h19,23,25,27H,3-18,20-22,24H2,1-2H3
InChIKeyYWPXFGMIURRSHT-UHFFFAOYSA-N
XLogP6.43
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 56.43
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

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Related Compounds

(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate
CID 10324160
(4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate
CID 11134766
3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
CID 70484290
[(3S)-4-hexadecoxy-3-(methylcarbamoyloxy)butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 46934717
3-[3-(3-methoxy-4-octadecoxybutyl)sulfonylpropyl]-1,3-thiazol-3-ium
CID 14498254
3-(3-hexadecoxy-2-methoxypropyl)-1,3-thiazol-3-ium iodide
CID 19965961
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 177398037
[3-octadecoxy-2-(piperidine-1-carbonyloxy)propyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 70459452
[3-octadecoxy-2-(3-oxobutanoyloxy)propyl] 3-pyridin-1-ium-1-ylpropyl phosphate
CID 70401434
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
CID 14992315
N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine
CID 10101449
3-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfonylethoxy]ethyl]-1,3-thiazol-3-ium chloride
CID 67913554

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate?
The IUPAC name of (3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate (CID 10256928) is (3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate.
What is the SMILES notation for (3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate?
The canonical SMILES for (3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate is CCCCCCCCCCCCCCCCOCC(CCP(=O)([O-])OCC[n+]1ccsc1)OC(C)=O.
What is the InChIKey of (3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate?
The InChIKey is YWPXFGMIURRSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50NO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32-24-27(34-26(2)29)17-22-35(30,31)33-21-18-28-19-23-36-25-28/h19,23,25,27H,3-18,20-22,24H2,1-2H3.
What are the key properties of (3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate?
(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate has a molecular weight of 547.74 g/mol, XLogP of 6.43, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate is sourced from PubChem (CID 10256928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).