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

C32H38N+ — CID 155638546

IUPAC6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1ccc(C2CCCC2)cc1-c1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2cc[n+]1C
InChIInChI=1S/C32H38N/c1-21-7-8-26(25-5-3-4-6-25)17-30(21)31-29-10-9-28(16-27(29)11-12-33(31)2)32-18-22-13-23(19-32)15-24(14-22)20-32/h7-12,16-17,22-25H,3-6,13-15,18-20H2,1-2H3/q+1
InChIKeyXNIWLKVBERSDTJ-UHFFFAOYSA-N
MW436.66 g/mol
LogP7.77
Rot. Bonds3

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

6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155638546) has the molecular formula C32H38N+ and a molecular weight of 436.66 g/mol. Its IUPAC name is 6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155638546
Molecular FormulaC32H38N+
Molecular Weight436.66 g/mol
Exact Mass436.30
IUPAC Name6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1ccc(C2CCCC2)cc1-c1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2cc[n+]1C
InChIInChI=1S/C32H38N/c1-21-7-8-26(25-5-3-4-6-25)17-30(21)31-29-10-9-28(16-27(29)11-12-33(31)2)32-18-22-13-23(19-32)15-24(14-22)20-32/h7-12,16-17,22-25H,3-6,13-15,18-20H2,1-2H3/q+1
InChIKeyXNIWLKVBERSDTJ-UHFFFAOYSA-N
XLogP7.77
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-adamantyl)-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 161270561
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638696
[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155637786
6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639065
1-(5-cyclopentyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638801
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155638086
1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638753
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-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium
CID 158210706

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium (CID 155638546) is 6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium is Cc1ccc(C2CCCC2)cc1-c1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2cc[n+]1C.
What is the InChIKey of 6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is XNIWLKVBERSDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N/c1-21-7-8-26(25-5-3-4-6-25)17-30(21)31-29-10-9-28(16-27(29)11-12-33(31)2)32-18-22-13-23(19-32)15-24(14-22)20-32/h7-12,16-17,22-25H,3-6,13-15,18-20H2,1-2H3/q+1.
What are the key properties of 6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 436.66 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155638546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).