2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium

C24H24N+ — CID 155638091

IUPAC2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
SMILESCc1cc2ccccc2cc1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C24H24N/c1-16(2)18-9-10-22-21(14-18)11-12-25(4)24(22)23-15-20-8-6-5-7-19(20)13-17(23)3/h5-16H,1-4H3/q+1
InChIKeyBCPATGZGCLSMRS-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.92
Rot. Bonds2

About 2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium

2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium (PubChem CID 155638091) has the molecular formula C24H24N+ and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
PubChem CID155638091
Molecular FormulaC24H24N+
Molecular Weight326.46 g/mol
Exact Mass326.19
IUPAC Name2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
SMILESCc1cc2ccccc2cc1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C24H24N/c1-16(2)18-9-10-22-21(14-18)11-12-25(4)24(22)23-15-20-8-6-5-7-19(20)13-17(23)3/h5-16H,1-4H3/q+1
InChIKeyBCPATGZGCLSMRS-UHFFFAOYSA-N
XLogP5.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
CID 166054517
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866
6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
CID 157401482
1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 169300962
6-(2-deuteriopropan-2-yl)-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 162213630
1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 140828026
6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639228
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 155638897
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium;2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158426235
2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
CID 167357976

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium (CID 155638091) is 2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium is Cc1cc2ccccc2cc1-c1c2ccc(C(C)C)cc2cc[n+]1C.
What is the InChIKey of 2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium?
The InChIKey is BCPATGZGCLSMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N/c1-16(2)18-9-10-22-21(14-18)11-12-25(4)24(22)23-15-20-8-6-5-7-19(20)13-17(23)3/h5-16H,1-4H3/q+1.
What are the key properties of 2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium?
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 326.46 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 155638091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).