3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium

C19H16N+ — CID 167377392

IUPAC3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILES[2H]C([2H])([2H])c1cc2[n+](cc1-c1ccccc1)Cc1ccccc1-2
InChIInChI=1S/C19H16N/c1-14-11-19-17-10-6-5-9-16(17)12-20(19)13-18(14)15-7-3-2-4-8-15/h2-11,13H,12H2,1H3/q+1/i1D3
InChIKeyXDYAMUBCHLWNBH-FIBGUPNXSA-N
MW261.36 g/mol
LogP3.98
Rot. Bonds2

About 3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium

3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 167377392) has the molecular formula C19H16N+ and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID167377392
Molecular FormulaC19H16N+
Molecular Weight261.36 g/mol
Exact Mass261.15
IUPAC Name3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILES[2H]C([2H])([2H])c1cc2[n+](cc1-c1ccccc1)Cc1ccccc1-2
InChIInChI=1S/C19H16N/c1-14-11-19-17-10-6-5-9-16(17)12-20(19)13-18(14)15-7-3-2-4-8-15/h2-11,13H,12H2,1H3/q+1/i1D3
InChIKeyXDYAMUBCHLWNBH-FIBGUPNXSA-N
XLogP3.98
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium (CID 167377392) is 3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium is [2H]C([2H])([2H])c1cc2[n+](cc1-c1ccccc1)Cc1ccccc1-2.
What is the InChIKey of 3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is XDYAMUBCHLWNBH-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H16N/c1-14-11-19-17-10-6-5-9-16(17)12-20(19)13-18(14)15-7-3-2-4-8-15/h2-11,13H,12H2,1H3/q+1/i1D3.
What are the key properties of 3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 261.36 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(trideuteriomethyl)-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 167377392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).