1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium

C26H27N2+ — CID 155638456

IUPAC1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
SMILESCc1cc(C(C)C)cc(-c2c3ccc(-c4cccnc4)cc3cc[n+]2C)c1C
InChIInChI=1S/C26H27N2/c1-17(2)23-13-18(3)19(4)25(15-23)26-24-9-8-20(22-7-6-11-27-16-22)14-21(24)10-12-28(26)5/h6-17H,1-5H3/q+1
InChIKeyPJWVRIQMORPKTC-UHFFFAOYSA-N
MW367.52 g/mol
LogP6.13
Rot. Bonds3

About 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium

1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium (PubChem CID 155638456) has the molecular formula C26H27N2+ and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
PubChem CID155638456
Molecular FormulaC26H27N2+
Molecular Weight367.52 g/mol
Exact Mass367.22
IUPAC Name1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
SMILESCc1cc(C(C)C)cc(-c2c3ccc(-c4cccnc4)cc3cc[n+]2C)c1C
InChIInChI=1S/C26H27N2/c1-17(2)23-13-18(3)19(4)25(15-23)26-24-9-8-20(22-7-6-11-27-16-22)14-21(24)10-12-28(26)5/h6-17H,1-5H3/q+1
InChIKeyPJWVRIQMORPKTC-UHFFFAOYSA-N
XLogP6.13
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
CID 155638920
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium
CID 155638923
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
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-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637578
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
CID 166054842
3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium
CID 161452940
[1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methylisoquinolin-2-ium-6-yl]-(2,2-dimethylpropyl)-dimethylsilane
CID 155637876
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium
CID 158666797
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium
CID 166054855

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium?
The IUPAC name of 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium (CID 155638456) is 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium?
The canonical SMILES for 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium is Cc1cc(C(C)C)cc(-c2c3ccc(-c4cccnc4)cc3cc[n+]2C)c1C.
What is the InChIKey of 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium?
The InChIKey is PJWVRIQMORPKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2/c1-17(2)23-13-18(3)19(4)25(15-23)26-24-9-8-20(22-7-6-11-27-16-22)14-21(24)10-12-28(26)5/h6-17H,1-5H3/q+1.
What are the key properties of 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium?
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium has a molecular weight of 367.52 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium is sourced from PubChem (CID 155638456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).