1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium

C25H26N+ — CID 166054743

IUPAC1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
SMILESCc1c(-c2c3ccccc3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C25H26N/c1-17-19-11-8-9-13-21(19)23(25(2,3)4)16-22(17)24-20-12-7-6-10-18(20)14-15-26(24)5/h6-16H,1-5H3/q+1
InChIKeyZPTRKYADQVNDOA-UHFFFAOYSA-N
MW340.49 g/mol
LogP6.09
Rot. Bonds1

About 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium (PubChem CID 166054743) has the molecular formula C25H26N+ and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
PubChem CID166054743
Molecular FormulaC25H26N+
Molecular Weight340.49 g/mol
Exact Mass340.21
IUPAC Name1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
SMILESCc1c(-c2c3ccccc3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C25H26N/c1-17-19-11-8-9-13-21(19)23(25(2,3)4)16-22(17)24-20-12-7-6-10-18(20)14-15-26(24)5/h6-16H,1-5H3/q+1
InChIKeyZPTRKYADQVNDOA-UHFFFAOYSA-N
XLogP6.09
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 56.09
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

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
CID 156667184
[9-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]carbazol-1-yl]-trimethylgermane
CID 171459239
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium
CID 165160783
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459458
1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 123793734
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[4-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459317
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
CID 171459459
1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium
CID 164849094
15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383609
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]tellurazolo[4,5-c]pyridin-5-ium
CID 164733424
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
CID 171459238

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium?
The IUPAC name of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium (CID 166054743) is 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium is Cc1c(-c2c3ccccc3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium?
The InChIKey is ZPTRKYADQVNDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N/c1-17-19-11-8-9-13-21(19)23(25(2,3)4)16-22(17)24-20-12-7-6-10-18(20)14-15-26(24)5/h6-16H,1-5H3/q+1.
What are the key properties of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium?
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium has a molecular weight of 340.49 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 166054743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).