2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium

C33H32N+ — CID 59546826

IUPAC2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium
SMILESCC(C)(C)c1cc2ccc3cccc4ccc(c1-c1cc5ccccc5c[n+]1C(C)(C)C)c2c34
InChIInChI=1S/C33H32N/c1-32(2,3)27-18-24-15-14-21-12-9-13-22-16-17-26(30(24)29(21)22)31(27)28-19-23-10-7-8-11-25(23)20-34(28)33(4,5)6/h7-20H,1-6H3/q+1
InChIKeyCIELBYCFATUQDZ-UHFFFAOYSA-N
MW442.63 g/mol
LogP8.74
Rot. Bonds1

About 2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium

2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium (PubChem CID 59546826) has the molecular formula C33H32N+ and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium
PubChem CID59546826
Molecular FormulaC33H32N+
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC Name2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium
SMILESCC(C)(C)c1cc2ccc3cccc4ccc(c1-c1cc5ccccc5c[n+]1C(C)(C)C)c2c34
InChIInChI=1S/C33H32N/c1-32(2,3)27-18-24-15-14-21-12-9-13-22-16-17-26(30(24)29(21)22)31(27)28-19-23-10-7-8-11-25(23)20-34(28)33(4,5)6/h7-20H,1-6H3/q+1
InChIKeyCIELBYCFATUQDZ-UHFFFAOYSA-N
XLogP8.74
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 23533016
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CID 59845242
4,9-ditert-butylphenanthrene
CID 140702343
1,6-ditert-butylpyrene
CID 628771
5-tert-butylchrysene
CID 140946805
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
tert-butylbenzene;1-tert-butylcoronene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butylperylene;1-tert-butylpyrene;2-tert-butylpyrene;4-tert-butylpyrene;methane
CID 162054117

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium?
The IUPAC name of 2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium (CID 59546826) is 2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium.
What is the SMILES notation for 2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium?
The canonical SMILES for 2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium is CC(C)(C)c1cc2ccc3cccc4ccc(c1-c1cc5ccccc5c[n+]1C(C)(C)C)c2c34.
What is the InChIKey of 2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium?
The InChIKey is CIELBYCFATUQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N/c1-32(2,3)27-18-24-15-14-21-12-9-13-22-16-17-26(30(24)29(21)22)31(27)28-19-23-10-7-8-11-25(23)20-34(28)33(4,5)6/h7-20H,1-6H3/q+1.
What are the key properties of 2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium?
2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium has a molecular weight of 442.63 g/mol, XLogP of 8.74, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium is sourced from PubChem (CID 59546826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).