4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium

C22H24N+ — CID 155642396

IUPAC4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium
SMILES[2H]C1([2H])c2cccc3c2c(cc(-c2cc(C)cc(C)c2C)[n+]3C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C22H24N/c1-14-11-15(2)16(3)19(12-14)21-13-18-9-5-7-17-8-6-10-20(22(17)18)23(21)4/h6,8,10-13H,5,7,9H2,1-4H3/q+1/i5D2,7D2,9D2
InChIKeyOAODORNXYJTVDJ-ILXHJTHPSA-N
MW308.48 g/mol
LogP4.75
Rot. Bonds1

About 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium

4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium (PubChem CID 155642396) has the molecular formula C22H24N+ and a molecular weight of 308.48 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium.

Molecular Properties

Compound Name4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium
PubChem CID155642396
Molecular FormulaC22H24N+
Molecular Weight308.48 g/mol
Exact Mass308.23
IUPAC Name4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium
SMILES[2H]C1([2H])c2cccc3c2c(cc(-c2cc(C)cc(C)c2C)[n+]3C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C22H24N/c1-14-11-15(2)16(3)19(12-14)21-13-18-9-5-7-17-8-6-10-20(22(17)18)23(21)4/h6,8,10-13H,5,7,9H2,1-4H3/q+1/i5D2,7D2,9D2
InChIKeyOAODORNXYJTVDJ-ILXHJTHPSA-N
XLogP4.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium with MolForge

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Related Compounds

5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium
CID 158489866
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,5-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 157049607
4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501264
2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium
CID 157197057
4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501241
1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)
CID 159416802

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium?
The IUPAC name of 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium (CID 155642396) is 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium.
What is the SMILES notation for 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium?
The canonical SMILES for 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium is [2H]C1([2H])c2cccc3c2c(cc(-c2cc(C)cc(C)c2C)[n+]3C)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium?
The InChIKey is OAODORNXYJTVDJ-ILXHJTHPSA-N. The full InChI is InChI=1S/C22H24N/c1-14-11-15(2)16(3)19(12-14)21-13-18-9-5-7-17-8-6-10-20(22(17)18)23(21)4/h6,8,10-13H,5,7,9H2,1-4H3/q+1/i5D2,7D2,9D2.
What are the key properties of 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium?
4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium has a molecular weight of 308.48 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium is sourced from PubChem (CID 155642396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).