2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium

C28H23N2+ — CID 155638920

IUPAC2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)ccc1-c1c2ccc(-c3cccnc3)cc2cc[n+]1C
InChIInChI=1S/C28H23N2/c1-20-17-22(21-7-4-3-5-8-21)10-12-26(20)28-27-13-11-23(25-9-6-15-29-19-25)18-24(27)14-16-30(28)2/h3-19H,1-2H3/q+1
InChIKeyXQKPRUFUIDSQSD-UHFFFAOYSA-N
MW387.51 g/mol
LogP6.37
Rot. Bonds3

About 2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium

2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium (PubChem CID 155638920) has the molecular formula C28H23N2+ and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
PubChem CID155638920
Molecular FormulaC28H23N2+
Molecular Weight387.51 g/mol
Exact Mass387.19
IUPAC Name2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)ccc1-c1c2ccc(-c3cccnc3)cc2cc[n+]1C
InChIInChI=1S/C28H23N2/c1-20-17-22(21-7-4-3-5-8-21)10-12-26(20)28-27-13-11-23(25-9-6-15-29-19-25)18-24(27)14-16-30(28)2/h3-19H,1-2H3/q+1
InChIKeyXQKPRUFUIDSQSD-UHFFFAOYSA-N
XLogP6.37
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638456
6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium
CID 155638923
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
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155637620
3-(5-methylnaphthalen-2-yl)pyridine
CID 126628486
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638774
cyclopentyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637545
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637689

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium?
The IUPAC name of 2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium (CID 155638920) is 2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium is Cc1cc(-c2ccccc2)ccc1-c1c2ccc(-c3cccnc3)cc2cc[n+]1C.
What is the InChIKey of 2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium?
The InChIKey is XQKPRUFUIDSQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2/c1-20-17-22(21-7-4-3-5-8-21)10-12-26(20)28-27-13-11-23(25-9-6-15-29-19-25)18-24(27)14-16-30(28)2/h3-19H,1-2H3/q+1.
What are the key properties of 2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium?
2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium has a molecular weight of 387.51 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium is sourced from PubChem (CID 155638920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).