8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C18H20N+ — CID 140708374

IUPAC8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILES[2H]C12CCC(C1)c1c[n+](C)c(-c3ccccc3C)cc12
InChIInChI=1S/C18H20N/c1-12-5-3-4-6-15(12)18-10-16-13-7-8-14(9-13)17(16)11-19(18)2/h3-6,10-11,13-14H,7-9H2,1-2H3/q+1/i13D
InChIKeyLYGSCFQPFSVSTK-YSOHJTORSA-N
MW251.37 g/mol
LogP3.85
Rot. Bonds1

About 8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene

8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 140708374) has the molecular formula C18H20N+ and a molecular weight of 251.37 g/mol. Its IUPAC name is 8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID140708374
Molecular FormulaC18H20N+
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILES[2H]C12CCC(C1)c1c[n+](C)c(-c3ccccc3C)cc12
InChIInChI=1S/C18H20N/c1-12-5-3-4-6-15(12)18-10-16-13-7-8-14(9-13)17(16)11-19(18)2/h3-6,10-11,13-14H,7-9H2,1-2H3/q+1/i13D
InChIKeyLYGSCFQPFSVSTK-YSOHJTORSA-N
XLogP3.85
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 158849574
4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium
CID 140802295
5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160507770
4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160610617
6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170405417
5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830101
5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium
CID 140830158
8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 158205500
5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830013
5-cyclohexyl-4-[6-(4-cyclopentylphenyl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829935
2,6,6-trimethyl-3-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium
CID 170685276
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 140708374) is 8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene is [2H]C12CCC(C1)c1c[n+](C)c(-c3ccccc3C)cc12.
What is the InChIKey of 8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is LYGSCFQPFSVSTK-YSOHJTORSA-N. The full InChI is InChI=1S/C18H20N/c1-12-5-3-4-6-15(12)18-10-16-13-7-8-14(9-13)17(16)11-19(18)2/h3-6,10-11,13-14H,7-9H2,1-2H3/q+1/i13D.
What are the key properties of 8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 251.37 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 140708374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).