3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium

C19H19N2+ — CID 140964507

IUPAC3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium
SMILES[2H]c1n2c(c(C)[n+]1-c1ccccc1C)-c1ccccc1C2([2H])C
InChIInChI=1S/C19H19N2/c1-13-8-4-7-11-18(13)20-12-21-14(2)16-9-5-6-10-17(16)19(21)15(20)3/h4-12,14H,1-3H3/q+1/i12D,14D
InChIKeyLYBIEUUNKVYEIO-XKIWCWMRSA-N
MW277.39 g/mol
LogP3.97
Rot. Bonds1

About 3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium

3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium (PubChem CID 140964507) has the molecular formula C19H19N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium.

Molecular Properties

Compound Name3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium
PubChem CID140964507
Molecular FormulaC19H19N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium
SMILES[2H]c1n2c(c(C)[n+]1-c1ccccc1C)-c1ccccc1C2([2H])C
InChIInChI=1S/C19H19N2/c1-13-8-4-7-11-18(13)20-12-21-14(2)16-9-5-6-10-17(16)19(21)15(20)3/h4-12,14H,1-3H3/q+1/i12D,14D
InChIKeyLYBIEUUNKVYEIO-XKIWCWMRSA-N
XLogP3.97
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5-dicyclohexyl-3-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
CID 140964526
9-deuterio-9-methylfluorene
CID 169301704
3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
CID 159027179
4-cyclohexyl-1-deuterio-3-methyl-2-(2-methylphenyl)-4-phenylimidazo[1,5-a]indol-2-ium
CID 140965039
1-methyl-2-(2-methylphenyl)-1H-indene
CID 140997796
2-methyl-1-(2-methylphenyl)azecin-1-ium
CID 170930451
1,9-dimethyl-9H-fluorene
CID 28227
4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium
CID 140964590
5-deuterio-1,5-dimethyl-2-(2-methylphenyl)-3-phenylimidazo[5,1-a]isoindol-4-ium
CID 140965169
(2R,3S)-1,2-dimethyl-3-(2-methylphenyl)aziridine
CID 25150642
1,3-dimethyl-1H-indene;ethane
CID 90859449
2-(2,3-dimethylphenyl)-1-methyl-1H-indene
CID 21095571

Frequently Asked Questions

What is the IUPAC name of 3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium?
The IUPAC name of 3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium (CID 140964507) is 3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium.
What is the SMILES notation for 3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium?
The canonical SMILES for 3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium is [2H]c1n2c(c(C)[n+]1-c1ccccc1C)-c1ccccc1C2([2H])C.
What is the InChIKey of 3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium?
The InChIKey is LYBIEUUNKVYEIO-XKIWCWMRSA-N. The full InChI is InChI=1S/C19H19N2/c1-13-8-4-7-11-18(13)20-12-21-14(2)16-9-5-6-10-17(16)19(21)15(20)3/h4-12,14H,1-3H3/q+1/i12D,14D.
What are the key properties of 3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium?
3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium has a molecular weight of 277.39 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium is sourced from PubChem (CID 140964507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).