1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium

C19H17N2+ — CID 159918149

IUPAC1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1cc([2H])c(C)c(-c2c3ccc([N+]#[C-])cc3cc(C)[n+]2C)c1
InChIInChI=1S/C19H17N2/c1-13-7-5-6-8-17(13)19-18-10-9-16(20-3)12-15(18)11-14(2)21(19)4/h5-12H,1-2,4H3/q+1/i6D,7D
InChIKeyMPOBPYTXYFZKSI-QFIQSOQBSA-N
MW275.37 g/mol
LogP4.50
Rot. Bonds1

About 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium

1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium (PubChem CID 159918149) has the molecular formula C19H17N2+ and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
PubChem CID159918149
Molecular FormulaC19H17N2+
Molecular Weight275.37 g/mol
Exact Mass275.15
IUPAC Name1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1cc([2H])c(C)c(-c2c3ccc([N+]#[C-])cc3cc(C)[n+]2C)c1
InChIInChI=1S/C19H17N2/c1-13-7-5-6-8-17(13)19-18-10-9-16(20-3)12-15(18)11-14(2)21(19)4/h5-12H,1-2,4H3/q+1/i6D,7D
InChIKeyMPOBPYTXYFZKSI-QFIQSOQBSA-N
XLogP4.50
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.50
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'}

Analyze 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium with MolForge

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Related Compounds

6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160809135
1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
CID 159586545
1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane
CID 161462097
3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 161389763
6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639182
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium
CID 158983106
6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
CID 157401482
6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium
CID 155638923
2-tert-butyl-4-isocyano-1-methylbenzene
CID 159628061
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium (CID 159918149) is 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium is [2H]c1cc([2H])c(C)c(-c2c3ccc([N+]#[C-])cc3cc(C)[n+]2C)c1.
What is the InChIKey of 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium?
The InChIKey is MPOBPYTXYFZKSI-QFIQSOQBSA-N. The full InChI is InChI=1S/C19H17N2/c1-13-7-5-6-8-17(13)19-18-10-9-16(20-3)12-15(18)11-14(2)21(19)4/h5-12H,1-2,4H3/q+1/i6D,7D.
What are the key properties of 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium?
1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium has a molecular weight of 275.37 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 159918149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).