1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium

C24H30N+ — CID 153466928

IUPAC1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium
SMILESCc1ccc(C)c(-c2c3ccc(CC(C)(C)C)cc3c(C)c[n+]2C)c1
InChIInChI=1S/C24H30N/c1-16-8-9-17(2)22(12-16)23-20-11-10-19(14-24(4,5)6)13-21(20)18(3)15-25(23)7/h8-13,15H,14H2,1-7H3/q+1
InChIKeyVOJIRCZTSRLVTF-UHFFFAOYSA-N
MW332.51 g/mol
LogP5.85
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium

1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium (PubChem CID 153466928) has the molecular formula C24H30N+ and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium
PubChem CID153466928
Molecular FormulaC24H30N+
Molecular Weight332.51 g/mol
Exact Mass332.24
IUPAC Name1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium
SMILESCc1ccc(C)c(-c2c3ccc(CC(C)(C)C)cc3c(C)c[n+]2C)c1
InChIInChI=1S/C24H30N/c1-16-8-9-17(2)22(12-16)23-20-11-10-19(14-24(4,5)6)13-21(20)18(3)15-25(23)7/h8-13,15H,14H2,1-7H3/q+1
InChIKeyVOJIRCZTSRLVTF-UHFFFAOYSA-N
XLogP5.85
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.85
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

6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 153466881
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123191467
4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium
CID 170210276
4-(2,2-dimethylpropyl)-2-methyl-1-(4-methylphenyl)benzene
CID 163976840
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
CID 155637581
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
4-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium
CID 159134566
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 1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium?
The IUPAC name of 1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium (CID 153466928) is 1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium?
The canonical SMILES for 1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium is Cc1ccc(C)c(-c2c3ccc(CC(C)(C)C)cc3c(C)c[n+]2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium?
The InChIKey is VOJIRCZTSRLVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N/c1-16-8-9-17(2)22(12-16)23-20-11-10-19(14-24(4,5)6)13-21(20)18(3)15-25(23)7/h8-13,15H,14H2,1-7H3/q+1.
What are the key properties of 1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium?
1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium has a molecular weight of 332.51 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium is sourced from PubChem (CID 153466928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).