[3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate

C28H42N2O6 — CID 3047592

IUPAC[3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate
SMILESCCCCCCCCC(=O)OCc1c(COC(=O)CCCCCCCC)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C28H42N2O6/c1-3-5-7-9-11-13-19-27(31)35-21-25-26(22-36-28(32)20-14-12-10-8-6-4-2)30(34)24-18-16-15-17-23(24)29(25)33/h15-18H,3-14,19-22H2,1-2H3
InChIKeyZTRQTVFUXALFRU-UHFFFAOYSA-N
MW502.65 g/mol
LogP6.49
Rot. Bonds18

About [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate

[3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate (PubChem CID 3047592) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate.

Molecular Properties

Compound Name[3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate
PubChem CID3047592
Molecular FormulaC28H42N2O6
Molecular Weight502.65 g/mol
Exact Mass502.30
IUPAC Name[3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate
SMILESCCCCCCCCC(=O)OCc1c(COC(=O)CCCCCCCC)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C28H42N2O6/c1-3-5-7-9-11-13-19-27(31)35-21-25-26(22-36-28(32)20-14-12-10-8-6-4-2)30(34)24-18-16-15-17-23(24)29(25)33/h15-18H,3-14,19-22H2,1-2H3
InChIKeyZTRQTVFUXALFRU-UHFFFAOYSA-N
XLogP6.49
TPSA103.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate with MolForge

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Related Compounds

[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
benzyl heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
[3-(hydroxymethyl)indol-1-yl]methyl octanoate
CID 171593267
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
pyridin-2-ylmethyl 5-oxooctadecanoate
CID 91700204
tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)
CID 159759626
(4-propylphenyl)methyl decanoate
CID 23119708
thiophen-2-ylmethyl dodecanoate
CID 139970081

Frequently Asked Questions

What is the IUPAC name of [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate?
The IUPAC name of [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate (CID 3047592) is [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate.
What is the SMILES notation for [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate?
The canonical SMILES for [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate is CCCCCCCCC(=O)OCc1c(COC(=O)CCCCCCCC)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate?
The InChIKey is ZTRQTVFUXALFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O6/c1-3-5-7-9-11-13-19-27(31)35-21-25-26(22-36-28(32)20-14-12-10-8-6-4-2)30(34)24-18-16-15-17-23(24)29(25)33/h15-18H,3-14,19-22H2,1-2H3.
What are the key properties of [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate?
[3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate has a molecular weight of 502.65 g/mol, XLogP of 6.49, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate is sourced from PubChem (CID 3047592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).