2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium

C32H32N2+2 — CID 153276028

IUPAC2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium
SMILESCc1ccccc1C(C)(c1cccc(-c2c3ccccc3cc[n+]2C)c1C)c1cccc[n+]1C
InChIInChI=1S/C32H32N2/c1-23-13-6-9-17-28(23)32(3,30-19-10-11-21-33(30)4)29-18-12-16-26(24(29)2)31-27-15-8-7-14-25(27)20-22-34(31)5/h6-22H,1-5H3/q+2
InChIKeyUXCPGXJYSLYXOX-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.13
Rot. Bonds4

About 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium

2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium (PubChem CID 153276028) has the molecular formula C32H32N2+2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium
PubChem CID153276028
Molecular FormulaC32H32N2+2
Molecular Weight444.62 g/mol
Exact Mass444.26
IUPAC Name2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium
SMILESCc1ccccc1C(C)(c1cccc(-c2c3ccccc3cc[n+]2C)c1C)c1cccc[n+]1C
InChIInChI=1S/C32H32N2/c1-23-13-6-9-17-28(23)32(3,30-19-10-11-21-33(30)4)29-18-12-16-26(24(29)2)31-27-15-8-7-14-25(27)20-22-34(31)5/h6-22H,1-5H3/q+2
InChIKeyUXCPGXJYSLYXOX-UHFFFAOYSA-N
XLogP6.13
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium with MolForge

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Related Compounds

1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium
CID 159155519
1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium
CID 153276035
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
CID 123739246
1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 123793734
2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
CID 123457115
1-[2-(2,3-dimethylphenyl)propan-2-yl]naphthalene
CID 174418376
2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium
CID 123315659
1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium
CID 164849094
2,3-dimethyl-1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]isoquinolin-2-ium;bis(1-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)naphthalen-1-yl]pyridin-1-ium);bis(2-methyl-1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]isoquinolin-2-ium);2-methyl-1-[2-methyl-3-(1,4,6-trimethylpyridin-1-ium-2-yl)phenyl]isoquinolin-2-ium;1,2,4-trimethyl-6-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)naphthalen-1-yl]pyridin-1-ium
CID 158709595
1-isoquinolin-1-yl-2-methylisoquinolin-2-ium
CID 102203995
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium?
The IUPAC name of 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium (CID 153276028) is 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium is Cc1ccccc1C(C)(c1cccc(-c2c3ccccc3cc[n+]2C)c1C)c1cccc[n+]1C.
What is the InChIKey of 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium?
The InChIKey is UXCPGXJYSLYXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2/c1-23-13-6-9-17-28(23)32(3,30-19-10-11-21-33(30)4)29-18-12-16-26(24(29)2)31-27-15-8-7-14-25(27)20-22-34(31)5/h6-22H,1-5H3/q+2.
What are the key properties of 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium?
2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium has a molecular weight of 444.62 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium is sourced from PubChem (CID 153276028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).