ethane;8-methyl-1-oxidoquinolin-1-ium

C14H21NO — CID 91532902

IUPACethane;8-methyl-1-oxidoquinolin-1-ium
SMILESCC.CC.Cc1cccc2ccc[n+]([O-])c12
InChIInChI=1S/C10H9NO.2C2H6/c1-8-4-2-5-9-6-3-7-11(12)10(8)9;2*1-2/h2-7H,1H3;2*1-2H3
InChIKeyYGTJSXIGZXCFBP-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.83
Rot. Bonds

About ethane;8-methyl-1-oxidoquinolin-1-ium

ethane;8-methyl-1-oxidoquinolin-1-ium (PubChem CID 91532902) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is ethane;8-methyl-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Nameethane;8-methyl-1-oxidoquinolin-1-ium
PubChem CID91532902
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Nameethane;8-methyl-1-oxidoquinolin-1-ium
SMILESCC.CC.Cc1cccc2ccc[n+]([O-])c12
InChIInChI=1S/C10H9NO.2C2H6/c1-8-4-2-5-9-6-3-7-11(12)10(8)9;2*1-2/h2-7H,1H3;2*1-2H3
InChIKeyYGTJSXIGZXCFBP-UHFFFAOYSA-N
XLogP3.83
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-oxido-8-(1-oxidoquinolin-1-ium-8-yl)quinolin-1-ium
CID 122391363
4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium
CID 158356041
bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate
CID 174558723
1,8-dioxido-1,8-naphthyridine-1,8-diium
CID 59944235
1-methylbenzo[a]quinolizin-5-ium
CID 14709339
4,5-dimethylphenanthridin-5-ium;ethane
CID 142008491
1-methyl-8-(2-methylphenyl)quinolin-1-ium
CID 176621990
3-methyl-1-oxidopyridin-1-ium-2-carbonitrile
CID 45079822
2-isocyano-3-methyl-1-oxidopyridin-1-ium
CID 164942233
1-oxido-8-[4-(trifluoromethyl)phenyl]quinolin-1-ium
CID 134847018
1,8-dimethylnaphthalene;ethane
CID 91447117
4,5-dimethylphenanthrene;ethane
CID 143983787

Frequently Asked Questions

What is the IUPAC name of ethane;8-methyl-1-oxidoquinolin-1-ium?
The IUPAC name of ethane;8-methyl-1-oxidoquinolin-1-ium (CID 91532902) is ethane;8-methyl-1-oxidoquinolin-1-ium.
What is the SMILES notation for ethane;8-methyl-1-oxidoquinolin-1-ium?
The canonical SMILES for ethane;8-methyl-1-oxidoquinolin-1-ium is CC.CC.Cc1cccc2ccc[n+]([O-])c12.
What is the InChIKey of ethane;8-methyl-1-oxidoquinolin-1-ium?
The InChIKey is YGTJSXIGZXCFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.2C2H6/c1-8-4-2-5-9-6-3-7-11(12)10(8)9;2*1-2/h2-7H,1H3;2*1-2H3.
What are the key properties of ethane;8-methyl-1-oxidoquinolin-1-ium?
ethane;8-methyl-1-oxidoquinolin-1-ium has a molecular weight of 219.33 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-methyl-1-oxidoquinolin-1-ium is sourced from PubChem (CID 91532902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).