3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium

C26H33NO2 — CID 11292256

IUPAC3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium
SMILESCCCCCCCC(C)c1c(C)c(OCc2ccccc2)c2ccccc2[n+]1[O-]
InChIInChI=1S/C26H33NO2/c1-4-5-6-7-9-14-20(2)25-21(3)26(29-19-22-15-10-8-11-16-22)23-17-12-13-18-24(23)27(25)28/h8,10-13,15-18,20H,4-7,9,14,19H2,1-3H3
InChIKeyPXTXMWWQUSMGAW-UHFFFAOYSA-N
MW391.56 g/mol
LogP6.82
Rot. Bonds10

About 3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium

3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium (PubChem CID 11292256) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium.

Molecular Properties

Compound Name3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium
PubChem CID11292256
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium
SMILESCCCCCCCC(C)c1c(C)c(OCc2ccccc2)c2ccccc2[n+]1[O-]
InChIInChI=1S/C26H33NO2/c1-4-5-6-7-9-14-20(2)25-21(3)26(29-19-22-15-10-8-11-16-22)23-17-12-13-18-24(23)27(25)28/h8,10-13,15-18,20H,4-7,9,14,19H2,1-3H3
InChIKeyPXTXMWWQUSMGAW-UHFFFAOYSA-N
XLogP6.82
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.82
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': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(E)-non-2-enyl]-1-oxido-4-phenylmethoxyquinolin-1-ium
CID 10715383
1-[1-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
CID 89414912
phenoxymethylbenzene;tetradecane
CID 175006528
2-(heptoxymethyl)-3-methyl-4-phenylmethoxyquinoline
CID 59527122
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
1-phenylmethoxydecan-1-ol
CID 152749890
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium?
The IUPAC name of 3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium (CID 11292256) is 3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium.
What is the SMILES notation for 3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium?
The canonical SMILES for 3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium is CCCCCCCC(C)c1c(C)c(OCc2ccccc2)c2ccccc2[n+]1[O-].
What is the InChIKey of 3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium?
The InChIKey is PXTXMWWQUSMGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-4-5-6-7-9-14-20(2)25-21(3)26(29-19-22-15-10-8-11-16-22)23-17-12-13-18-24(23)27(25)28/h8,10-13,15-18,20H,4-7,9,14,19H2,1-3H3.
What are the key properties of 3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium?
3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium has a molecular weight of 391.56 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nonan-2-yl-1-oxido-4-phenylmethoxyquinolin-1-ium is sourced from PubChem (CID 11292256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).