6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium

C24H30N+ — CID 155638866

IUPAC6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILESCc1ccccc1-c1c2ccc(C(C(C)C)C(C)C)cc2cc[n+]1C
InChIInChI=1S/C24H30N/c1-16(2)23(17(3)4)20-11-12-22-19(15-20)13-14-25(6)24(22)21-10-8-7-9-18(21)5/h7-17,23H,1-6H3/q+1
InChIKeyAAFPXOAPCXFTEB-UHFFFAOYSA-N
MW332.51 g/mol
LogP6.04
Rot. Bonds4

About 6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium

6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium (PubChem CID 155638866) has the molecular formula C24H30N+ and a molecular weight of 332.51 g/mol. Its IUPAC name is 6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
PubChem CID155638866
Molecular FormulaC24H30N+
Molecular Weight332.51 g/mol
Exact Mass332.24
IUPAC Name6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILESCc1ccccc1-c1c2ccc(C(C(C)C)C(C)C)cc2cc[n+]1C
InChIInChI=1S/C24H30N/c1-16(2)23(17(3)4)20-11-12-22-19(15-20)13-14-25(6)24(22)21-10-8-7-9-18(21)5/h7-17,23H,1-6H3/q+1
InChIKeyAAFPXOAPCXFTEB-UHFFFAOYSA-N
XLogP6.04
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 56.04
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-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639228
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
2-methyl-1-(2-methylphenyl)-6-propan-2-yl-2,7-naphthyridin-2-ium
CID 123983574
1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 169300962
dimethyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]-pyridin-2-ylsilane
CID 155638218
7-methyl-8-(2-methylphenyl)-3-propan-2-yl-1,7-naphthyridin-7-ium
CID 123861351
3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638697
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 159165051
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
CID 123739246
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium?
The IUPAC name of 6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium (CID 155638866) is 6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium?
The canonical SMILES for 6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium is Cc1ccccc1-c1c2ccc(C(C(C)C)C(C)C)cc2cc[n+]1C.
What is the InChIKey of 6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium?
The InChIKey is AAFPXOAPCXFTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N/c1-16(2)23(17(3)4)20-11-12-22-19(15-20)13-14-25(6)24(22)21-10-8-7-9-18(21)5/h7-17,23H,1-6H3/q+1.
What are the key properties of 6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium?
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium has a molecular weight of 332.51 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 155638866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).