5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C20H19N2+ — CID 166054780

IUPAC5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILES[C-]#[N+]c1cccc2c1ccc(-c1cc(C)cc(C)c1C)[n+]2C
InChIInChI=1S/C20H19N2/c1-13-11-14(2)15(3)17(12-13)20-10-9-16-18(21-4)7-6-8-19(16)22(20)5/h6-12H,1-3,5H3/q+1
InChIKeyQOOXRSQTHGWCOX-UHFFFAOYSA-N
MW287.39 g/mol
LogP4.81
Rot. Bonds1

About 5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 166054780) has the molecular formula C20H19N2+ and a molecular weight of 287.39 g/mol. Its IUPAC name is 5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
PubChem CID166054780
Molecular FormulaC20H19N2+
Molecular Weight287.39 g/mol
Exact Mass287.15
IUPAC Name5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILES[C-]#[N+]c1cccc2c1ccc(-c1cc(C)cc(C)c1C)[n+]2C
InChIInChI=1S/C20H19N2/c1-13-11-14(2)15(3)17(12-13)20-10-9-16-18(21-4)7-6-8-19(16)22(20)5/h6-12H,1-3,5H3/q+1
InChIKeyQOOXRSQTHGWCOX-UHFFFAOYSA-N
XLogP4.81
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole
CID 171459296
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,5-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 157049607
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 161299419
9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile
CID 171459293
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123368577
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-6-fluoro-1,5,7-trimethylquinolin-1-ium
CID 157284589
4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium
CID 155642396
1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)
CID 159416802

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The IUPAC name of 5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 166054780) is 5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.
What is the SMILES notation for 5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The canonical SMILES for 5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is [C-]#[N+]c1cccc2c1ccc(-c1cc(C)cc(C)c1C)[n+]2C.
What is the InChIKey of 5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The InChIKey is QOOXRSQTHGWCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2/c1-13-11-14(2)15(3)17(12-13)20-10-9-16-18(21-4)7-6-8-19(16)22(20)5/h6-12H,1-3,5H3/q+1.
What are the key properties of 5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 287.39 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 166054780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).