[2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium

C27H52NO5+ — CID 54711679

IUPAC[2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOC1=C(O)C(C(O)C[N+](C)(C)C)OC1=O
InChIInChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-26-24(30)25(33-27(26)31)23(29)22-28(2,3)4/h23,25,29H,5-22H2,1-4H3/p+1
InChIKeyKOWFVXYQSLVSBE-UHFFFAOYSA-O
MW470.72 g/mol
LogP6.03
Rot. Bonds21

About [2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium

[2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium (PubChem CID 54711679) has the molecular formula C27H52NO5+ and a molecular weight of 470.72 g/mol. Its IUPAC name is [2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium
PubChem CID54711679
Molecular FormulaC27H52NO5+
Molecular Weight470.72 g/mol
Exact Mass470.38
IUPAC Name[2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOC1=C(O)C(C(O)C[N+](C)(C)C)OC1=O
InChIInChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-26-24(30)25(33-27(26)31)23(29)22-28(2,3)4/h23,25,29H,5-22H2,1-4H3/p+1
InChIKeyKOWFVXYQSLVSBE-UHFFFAOYSA-O
XLogP6.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 44329915
CID 44329915
CID 54702823
CID 54702823
CID 18600186
CID 18600186
CID 19736018
CID 19736018
CID 54702824
CID 54702824
CID 67281581
CID 67281581
CID 70480311
CID 70480311
CID 101992222
CID 101992222
CID 10344619
CID 10344619
CID 54683706
CID 54683706
CID 54683707
CID 54683707
CID 54707346
CID 54707346

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium?
The IUPAC name of [2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium (CID 54711679) is [2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium.
What is the SMILES notation for [2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium?
The canonical SMILES for [2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCOC1=C(O)C(C(O)C[N+](C)(C)C)OC1=O.
What is the InChIKey of [2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium?
The InChIKey is KOWFVXYQSLVSBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-26-24(30)25(33-27(26)31)23(29)22-28(2,3)4/h23,25,29H,5-22H2,1-4H3/p+1.
What are the key properties of [2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium?
[2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium has a molecular weight of 470.72 g/mol, XLogP of 6.03, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(3-hydroxy-4-octadecoxy-5-oxo-2H-furan-2-yl)ethyl]-trimethylazanium is sourced from PubChem (CID 54711679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).