6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium

C23H28N+ — CID 153466881

IUPAC6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILESCc1ccccc1-c1c2ccc(CC(C)(C)C)cc2c(C)c[n+]1C
InChIInChI=1S/C23H28N/c1-16-9-7-8-10-19(16)22-20-12-11-18(14-23(3,4)5)13-21(20)17(2)15-24(22)6/h7-13,15H,14H2,1-6H3/q+1
InChIKeyZZXOCMHUYFVFEQ-UHFFFAOYSA-N
MW318.48 g/mol
LogP5.54
Rot. Bonds2

About 6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium

6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium (PubChem CID 153466881) has the molecular formula C23H28N+ and a molecular weight of 318.48 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
PubChem CID153466881
Molecular FormulaC23H28N+
Molecular Weight318.48 g/mol
Exact Mass318.22
IUPAC Name6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILESCc1ccccc1-c1c2ccc(CC(C)(C)C)cc2c(C)c[n+]1C
InChIInChI=1S/C23H28N/c1-16-9-7-8-10-19(16)22-20-12-11-18(14-23(3,4)5)13-21(20)17(2)15-24(22)6/h7-13,15H,14H2,1-6H3/q+1
InChIKeyZZXOCMHUYFVFEQ-UHFFFAOYSA-N
XLogP5.54
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 55.54
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-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium
CID 153466928
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
CID 155638467
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303
2-(2,4-dimethyl-5-phenylphenyl)-5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 169322190
5-(2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(2-methylphenyl)phenyl]pyridin-1-ium
CID 140920748
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[3-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459458
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 161223105
3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638697
3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
CID 158255015

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The IUPAC name of 6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium (CID 153466881) is 6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The canonical SMILES for 6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium is Cc1ccccc1-c1c2ccc(CC(C)(C)C)cc2c(C)c[n+]1C.
What is the InChIKey of 6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
The InChIKey is ZZXOCMHUYFVFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N/c1-16-9-7-8-10-19(16)22-20-12-11-18(14-23(3,4)5)13-21(20)17(2)15-24(22)6/h7-13,15H,14H2,1-6H3/q+1.
What are the key properties of 6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium?
6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium has a molecular weight of 318.48 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 153466881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).