3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium

C22H22N2O — CID 87691120

IUPAC3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium
SMILESCC1(C)c2ccccc2C(c2cnc3ccccc3c2)=[N+]([O-])C1(C)C
InChIInChI=1S/C22H22N2O/c1-21(2)18-11-7-6-10-17(18)20(24(25)22(21,3)4)16-13-15-9-5-8-12-19(15)23-14-16/h5-14H,1-4H3
InChIKeyVHDMUYBGUSSNAJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.65
Rot. Bonds1

About 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium

3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium (PubChem CID 87691120) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium.

Molecular Properties

Compound Name3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium
PubChem CID87691120
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium
SMILESCC1(C)c2ccccc2C(c2cnc3ccccc3c2)=[N+]([O-])C1(C)C
InChIInChI=1S/C22H22N2O/c1-21(2)18-11-7-6-10-17(18)20(24(25)22(21,3)4)16-13-15-9-5-8-12-19(15)23-14-16/h5-14H,1-4H3
InChIKeyVHDMUYBGUSSNAJ-UHFFFAOYSA-N
XLogP4.65
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium with MolForge

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Related Compounds

7-fluoro-3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium
CID 87691066
2-quinolin-3-ylaniline
CID 4134401
4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline
CID 90308975
3,3,4-trimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160875
3-[3-methyl-2-(2-methylphenyl)phenyl]quinoline
CID 143871396
3-(2,3-dichlorophenyl)quinoline
CID 175328556
3-pyridin-4-ylquinoline
CID 10081720
3-(2-methoxypyrimidin-5-yl)quinoline
CID 101347673
bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride
CID 18938211
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 58322553
3-[4-(4-fluorophenyl)phenyl]quinoline
CID 171056588
3-anthracen-9-ylquinoline
CID 170654314

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium?
The IUPAC name of 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium (CID 87691120) is 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium.
What is the SMILES notation for 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium?
The canonical SMILES for 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium is CC1(C)c2ccccc2C(c2cnc3ccccc3c2)=[N+]([O-])C1(C)C.
What is the InChIKey of 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium?
The InChIKey is VHDMUYBGUSSNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-21(2)18-11-7-6-10-17(18)20(24(25)22(21,3)4)16-13-15-9-5-8-12-19(15)23-14-16/h5-14H,1-4H3.
What are the key properties of 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium?
3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium has a molecular weight of 330.43 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium is sourced from PubChem (CID 87691120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).