1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium

C23H28N+ — CID 159986315

IUPAC1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
SMILESCc1ccc2cc(C)[n+](C)c(-c3cc(C(C)(C)C)ccc3C)c2c1
InChIInChI=1S/C23H28N/c1-15-8-10-18-13-17(3)24(7)22(21(18)12-15)20-14-19(23(4,5)6)11-9-16(20)2/h8-14H,1-7H3/q+1
InChIKeyPBUCENVGXRPSTI-UHFFFAOYSA-N
MW318.48 g/mol
LogP5.55
Rot. Bonds1

About 1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium

1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium (PubChem CID 159986315) has the molecular formula C23H28N+ and a molecular weight of 318.48 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
PubChem CID159986315
Molecular FormulaC23H28N+
Molecular Weight318.48 g/mol
Exact Mass318.22
IUPAC Name1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
SMILESCc1ccc2cc(C)[n+](C)c(-c3cc(C(C)(C)C)ccc3C)c2c1
InChIInChI=1S/C23H28N/c1-15-8-10-18-13-17(3)24(7)22(21(18)12-15)20-14-19(23(4,5)6)11-9-16(20)2/h8-14H,1-7H3/q+1
InChIKeyPBUCENVGXRPSTI-UHFFFAOYSA-N
XLogP5.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 55.55
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-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 157467643
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159832674
6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160809135
1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 158913916
1,4-ditert-butyl-2-(2,5-dimethylphenyl)benzene
CID 173062231
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542
1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158455772
1-tert-butyl-4-methylbenzene;2-tert-butyl-6-methylnaphthalene
CID 159784844
2-tert-butyl-6-methylnaphthalene;2-tert-butyl-7-methylnaphthalene
CID 161399944
4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium
CID 159700127
2-(2,5-dimethylphenyl)-1,3,5,6-tetramethylpyridin-1-ium
CID 168843060
2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,5-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,7-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 159891577

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
The IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium (CID 159986315) is 1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
The canonical SMILES for 1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium is Cc1ccc2cc(C)[n+](C)c(-c3cc(C(C)(C)C)ccc3C)c2c1.
What is the InChIKey of 1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
The InChIKey is PBUCENVGXRPSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N/c1-15-8-10-18-13-17(3)24(7)22(21(18)12-15)20-14-19(23(4,5)6)11-9-16(20)2/h8-14H,1-7H3/q+1.
What are the key properties of 1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium?
1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium has a molecular weight of 318.48 g/mol, XLogP of 5.55, 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-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium is sourced from PubChem (CID 159986315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).