1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium

C28H29N2+ — CID 155638753

IUPAC1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
SMILESCc1ccc(C2CCCCC2)cc1-c1c2ccc(-c3cccnc3)cc2cc[n+]1C
InChIInChI=1S/C28H29N2/c1-20-10-11-23(21-7-4-3-5-8-21)18-27(20)28-26-13-12-22(25-9-6-15-29-19-25)17-24(26)14-16-30(28)2/h6,9-19,21H,3-5,7-8H2,1-2H3/q+1
InChIKeyYYVZPROWEAVAQD-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.75
Rot. Bonds3

About 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium

1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium (PubChem CID 155638753) has the molecular formula C28H29N2+ and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
PubChem CID155638753
Molecular FormulaC28H29N2+
Molecular Weight393.55 g/mol
Exact Mass393.23
IUPAC Name1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
SMILESCc1ccc(C2CCCCC2)cc1-c1c2ccc(-c3cccnc3)cc2cc[n+]1C
InChIInChI=1S/C28H29N2/c1-20-10-11-23(21-7-4-3-5-8-21)18-27(20)28-26-13-12-22(25-9-6-15-29-19-25)17-24(26)14-16-30(28)2/h6,9-19,21H,3-5,7-8H2,1-2H3/q+1
InChIKeyYYVZPROWEAVAQD-UHFFFAOYSA-N
XLogP6.75
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium with MolForge

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Related Compounds

1-(5-cyclopentyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638801
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155637786
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
2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
CID 155638920
6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium
CID 155638923
1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
CID 158880356
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane
CID 155637999
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638456
cyclohexyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638337
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155638086

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium?
The IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium (CID 155638753) is 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium is Cc1ccc(C2CCCCC2)cc1-c1c2ccc(-c3cccnc3)cc2cc[n+]1C.
What is the InChIKey of 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium?
The InChIKey is YYVZPROWEAVAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N2/c1-20-10-11-23(21-7-4-3-5-8-21)18-27(20)28-26-13-12-22(25-9-6-15-29-19-25)17-24(26)14-16-30(28)2/h6,9-19,21H,3-5,7-8H2,1-2H3/q+1.
What are the key properties of 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium?
1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium has a molecular weight of 393.55 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium is sourced from PubChem (CID 155638753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).