3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium

C26H31NO2 — CID 10715383

IUPAC3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium
SMILESCCCCCC/C=C/Cc1c(C)c(OCc2ccccc2)c2ccccc2[n+]1[O-]
InChIInChI=1S/C26H31NO2/c1-3-4-5-6-7-8-12-18-24-21(2)26(29-20-22-15-10-9-11-16-22)23-17-13-14-19-25(23)27(24)28/h8-17,19H,3-7,18,20H2,1-2H3/b12-8+
InChIKeyOSLINDRIZGNVBB-XYOKQWHBSA-N
MW389.54 g/mol
LogP6.43
Rot. Bonds10

About 3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium

3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium (PubChem CID 10715383) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium.

Molecular Properties

Compound Name3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium
PubChem CID10715383
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium
SMILESCCCCCC/C=C/Cc1c(C)c(OCc2ccccc2)c2ccccc2[n+]1[O-]
InChIInChI=1S/C26H31NO2/c1-3-4-5-6-7-8-12-18-24-21(2)26(29-20-22-15-10-9-11-16-22)23-17-13-14-19-25(23)27(24)28/h8-17,19H,3-7,18,20H2,1-2H3/b12-8+
InChIKeyOSLINDRIZGNVBB-XYOKQWHBSA-N
XLogP6.43
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium
CID 11292256
[(E)-oct-2-enyl]benzene
CID 13383320
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
undec-4-enoxymethylbenzene
CID 158781580
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
ethoxyethane;[(E)-oct-2-enyl]benzene
CID 67924606
nonadec-10-enylbenzene
CID 54264053
dodec-4-enylbenzene
CID 54018856
[(Z)-heptadec-10-enyl]benzene
CID 175397737
heptadec-4-enylbenzene
CID 173163087
icos-1-enylperoxymethylbenzene
CID 173446690
phenoxymethylbenzene;tetradecane
CID 175006528

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium?
The IUPAC name of 3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium (CID 10715383) is 3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium.
What is the SMILES notation for 3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium?
The canonical SMILES for 3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium is CCCCCC/C=C/Cc1c(C)c(OCc2ccccc2)c2ccccc2[n+]1[O-].
What is the InChIKey of 3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium?
The InChIKey is OSLINDRIZGNVBB-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H31NO2/c1-3-4-5-6-7-8-12-18-24-21(2)26(29-20-22-15-10-9-11-16-22)23-17-13-14-19-25(23)27(24)28/h8-17,19H,3-7,18,20H2,1-2H3/b12-8+.
What are the key properties of 3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium?
3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium has a molecular weight of 389.54 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium is sourced from PubChem (CID 10715383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).