6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium

C26H28N+ — CID 157401482

IUPAC6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
SMILESCCC(C)c1ccc2c(-c3cc4ccccc4cc3C)[n+](C)c(C)cc2c1
InChIInChI=1S/C26H28N/c1-6-17(2)20-11-12-24-23(15-20)14-19(4)27(5)26(24)25-16-22-10-8-7-9-21(22)13-18(25)3/h7-17H,6H2,1-5H3/q+1
InChIKeyBRNJQFMJIPSYCT-UHFFFAOYSA-N
MW354.52 g/mol
LogP6.61
Rot. Bonds3

About 6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium

6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium (PubChem CID 157401482) has the molecular formula C26H28N+ and a molecular weight of 354.52 g/mol. Its IUPAC name is 6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
PubChem CID157401482
Molecular FormulaC26H28N+
Molecular Weight354.52 g/mol
Exact Mass354.22
IUPAC Name6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
SMILESCCC(C)c1ccc2c(-c3cc4ccccc4cc3C)[n+](C)c(C)cc2c1
InChIInChI=1S/C26H28N/c1-6-17(2)20-11-12-24-23(15-20)14-19(4)27(5)26(24)25-16-22-10-8-7-9-21(22)13-18(25)3/h7-17H,6H2,1-5H3/q+1
InChIKeyBRNJQFMJIPSYCT-UHFFFAOYSA-N
XLogP6.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.61
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-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium
CID 157364996
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
CID 157412096
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
6-butan-2-yl-1-methylnaphthalene;1,4-dimethylnaphthalene;ethane;methane
CID 178128482
2-(2-butan-2-ylphenyl)-3-methylnaphthalene
CID 144741250
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 160512883
6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 159165051
2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
CID 166054517
argon;[1-(6-butan-2-yl-2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 158582716

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium?
The IUPAC name of 6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium (CID 157401482) is 6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium.
What is the SMILES notation for 6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium?
The canonical SMILES for 6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium is CCC(C)c1ccc2c(-c3cc4ccccc4cc3C)[n+](C)c(C)cc2c1.
What is the InChIKey of 6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium?
The InChIKey is BRNJQFMJIPSYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N/c1-6-17(2)20-11-12-24-23(15-20)14-19(4)27(5)26(24)25-16-22-10-8-7-9-21(22)13-18(25)3/h7-17H,6H2,1-5H3/q+1.
What are the key properties of 6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium?
6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium has a molecular weight of 354.52 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium is sourced from PubChem (CID 157401482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).