1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium

C23H23N2+ — CID 155639093

IUPAC1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
SMILES[C-]#[N+]c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)ccc2c1
InChIInChI=1S/C23H23N2/c1-16-8-9-18(17-6-4-5-7-17)15-22(16)23-21-11-10-20(24-2)14-19(21)12-13-25(23)3/h8-15,17H,4-7H2,1,3H3/q+1
InChIKeyMXZGDJDIEHHOIO-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.85
Rot. Bonds2

About 1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium

1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium (PubChem CID 155639093) has the molecular formula C23H23N2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
PubChem CID155639093
Molecular FormulaC23H23N2+
Molecular Weight327.45 g/mol
Exact Mass327.19
IUPAC Name1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
SMILES[C-]#[N+]c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)ccc2c1
InChIInChI=1S/C23H23N2/c1-16-8-9-18(17-6-4-5-7-17)15-22(16)23-21-11-10-20(24-2)14-19(21)12-13-25(23)3/h8-15,17H,4-7H2,1,3H3/q+1
InChIKeyMXZGDJDIEHHOIO-UHFFFAOYSA-N
XLogP5.85
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.85
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-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
CID 159586545
[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155637786
6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638546
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155638086
1-(5-cyclopentyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638801
1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638753
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
tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane
CID 155637999
[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-(2-phenylpropan-2-yl)silane
CID 155637912
6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium
CID 155638923
6-cyclohexyl-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium
CID 159379464

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium?
The IUPAC name of 1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium (CID 155639093) is 1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium is [C-]#[N+]c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)ccc2c1.
What is the InChIKey of 1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium?
The InChIKey is MXZGDJDIEHHOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2/c1-16-8-9-18(17-6-4-5-7-17)15-22(16)23-21-11-10-20(24-2)14-19(21)12-13-25(23)3/h8-15,17H,4-7H2,1,3H3/q+1.
What are the key properties of 1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium?
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium has a molecular weight of 327.45 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155639093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).