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

C25H27N2+ — CID 159586545

IUPAC1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
SMILES[C-]#[N+]c1ccc2c(-c3cc(C4CCCCC4)ccc3C)[n+](C)c(C)cc2c1
InChIInChI=1S/C25H27N2/c1-17-10-11-20(19-8-6-5-7-9-19)16-24(17)25-23-13-12-22(26-3)15-21(23)14-18(2)27(25)4/h10-16,19H,5-9H2,1-2,4H3/q+1
InChIKeyJEWGMLJYDXKNBT-UHFFFAOYSA-N
MW355.51 g/mol
LogP6.55
Rot. Bonds2

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

1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium (PubChem CID 159586545) has the molecular formula C25H27N2+ and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
PubChem CID159586545
Molecular FormulaC25H27N2+
Molecular Weight355.51 g/mol
Exact Mass355.22
IUPAC Name1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
SMILES[C-]#[N+]c1ccc2c(-c3cc(C4CCCCC4)ccc3C)[n+](C)c(C)cc2c1
InChIInChI=1S/C25H27N2/c1-17-10-11-20(19-8-6-5-7-9-19)16-24(17)25-23-13-12-22(26-3)15-21(23)14-18(2)27(25)4/h10-16,19H,5-9H2,1-2,4H3/q+1
InChIKeyJEWGMLJYDXKNBT-UHFFFAOYSA-N
XLogP6.55
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 56.55
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-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
CID 158880356
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
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
CID 157290080
6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531
1-(3,5-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
CID 159918149
6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 158215848

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium (CID 159586545) is 1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium is [C-]#[N+]c1ccc2c(-c3cc(C4CCCCC4)ccc3C)[n+](C)c(C)cc2c1.
What is the InChIKey of 1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium?
The InChIKey is JEWGMLJYDXKNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2/c1-17-10-11-20(19-8-6-5-7-9-19)16-24(17)25-23-13-12-22(26-3)15-21(23)14-18(2)27(25)4/h10-16,19H,5-9H2,1-2,4H3/q+1.
What are the key properties of 1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium?
1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium has a molecular weight of 355.51 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 159586545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).