1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium

C26H32N+ — CID 158455772

IUPAC1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3cc4c(cc3cc(C)[n+]2C)CCC4)c1C
InChIInChI=1S/C26H32N/c1-16-11-22(26(4,5)6)15-23(18(16)3)25-24-14-20-10-8-9-19(20)13-21(24)12-17(2)27(25)7/h11-15H,8-10H2,1-7H3/q+1
InChIKeyCBTWOJJCWFTOTG-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.04
Rot. Bonds1

About 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium

1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium (PubChem CID 158455772) has the molecular formula C26H32N+ and a molecular weight of 358.55 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
PubChem CID158455772
Molecular FormulaC26H32N+
Molecular Weight358.55 g/mol
Exact Mass358.25
IUPAC Name1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3cc4c(cc3cc(C)[n+]2C)CCC4)c1C
InChIInChI=1S/C26H32N/c1-16-11-22(26(4,5)6)15-23(18(16)3)25-24-14-20-10-8-9-19(20)13-21(24)12-17(2)27(25)7/h11-15H,8-10H2,1-7H3/q+1
InChIKeyCBTWOJJCWFTOTG-UHFFFAOYSA-N
XLogP6.04
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium with MolForge

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Related Compounds

1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542
2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158838636
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158838637
1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159986315
5-tert-butyl-6-methyl-2,3-dihydro-1H-indene
CID 140602507
4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204975
4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium
CID 160553551
4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204973
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane
CID 161462097
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium
CID 158666797
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155637991

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
The IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium (CID 158455772) is 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium.
What is the SMILES notation for 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
The canonical SMILES for 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium is Cc1cc(C(C)(C)C)cc(-c2c3cc4c(cc3cc(C)[n+]2C)CCC4)c1C.
What is the InChIKey of 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
The InChIKey is CBTWOJJCWFTOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N/c1-16-11-22(26(4,5)6)15-23(18(16)3)25-24-14-20-10-8-9-19(20)13-21(24)12-17(2)27(25)7/h11-15H,8-10H2,1-7H3/q+1.
What are the key properties of 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium has a molecular weight of 358.55 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium is sourced from PubChem (CID 158455772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).