6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium

C20H19N2+ — CID 155639182

IUPAC6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c3ccc([N+]#[C-])cc3cc[n+]2C)c(C)c(C([2H])([2H])[2H])c1
InChIInChI=1S/C20H19N2/c1-13-10-14(2)15(3)19(11-13)20-18-7-6-17(21-4)12-16(18)8-9-22(20)5/h6-12H,1-3,5H3/q+1/i1D3,2D3
InChIKeyUKVVZXQGIXGZJO-WFGJKAKNSA-N
MW293.42 g/mol
LogP4.81
Rot. Bonds3

About 6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium

6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium (PubChem CID 155639182) has the molecular formula C20H19N2+ and a molecular weight of 293.42 g/mol. Its IUPAC name is 6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium.

Molecular Properties

Compound Name6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
PubChem CID155639182
Molecular FormulaC20H19N2+
Molecular Weight293.42 g/mol
Exact Mass293.19
IUPAC Name6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c3ccc([N+]#[C-])cc3cc[n+]2C)c(C)c(C([2H])([2H])[2H])c1
InChIInChI=1S/C20H19N2/c1-13-10-14(2)15(3)19(11-13)20-18-7-6-17(21-4)12-16(18)8-9-22(20)5/h6-12H,1-3,5H3/q+1/i1D3,2D3
InChIKeyUKVVZXQGIXGZJO-WFGJKAKNSA-N
XLogP4.81
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639104
3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 167346748
1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium
CID 157391331
6-(2-deuteriopropan-2-yl)-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 162213630
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile
CID 166054833
1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637874
6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium
CID 155638923
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 161389763
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium?
The IUPAC name of 6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium (CID 155639182) is 6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium.
What is the SMILES notation for 6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium?
The canonical SMILES for 6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium is [2H]C([2H])([2H])c1cc(-c2c3ccc([N+]#[C-])cc3cc[n+]2C)c(C)c(C([2H])([2H])[2H])c1.
What is the InChIKey of 6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium?
The InChIKey is UKVVZXQGIXGZJO-WFGJKAKNSA-N. The full InChI is InChI=1S/C20H19N2/c1-13-10-14(2)15(3)19(11-13)20-18-7-6-17(21-4)12-16(18)8-9-22(20)5/h6-12H,1-3,5H3/q+1/i1D3,2D3.
What are the key properties of 6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium?
6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium has a molecular weight of 293.42 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 155639182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).