1-tert-butyl-3-cyclohexylquinolin-1-ium

C19H26N+ — CID 155615482

IUPAC1-tert-butyl-3-cyclohexylquinolin-1-ium
SMILESCC(C)(C)[n+]1cc(C2CCCCC2)cc2ccccc21
InChIInChI=1S/C19H26N/c1-19(2,3)20-14-17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)20/h7-8,11-15H,4-6,9-10H2,1-3H3/q+1
InChIKeyIHRPYMDBPIBNAC-UHFFFAOYSA-N
MW268.42 g/mol
LogP4.93
Rot. Bonds1

About 1-tert-butyl-3-cyclohexylquinolin-1-ium

1-tert-butyl-3-cyclohexylquinolin-1-ium (PubChem CID 155615482) has the molecular formula C19H26N+ and a molecular weight of 268.42 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclohexylquinolin-1-ium.

Molecular Properties

Compound Name1-tert-butyl-3-cyclohexylquinolin-1-ium
PubChem CID155615482
Molecular FormulaC19H26N+
Molecular Weight268.42 g/mol
Exact Mass268.21
IUPAC Name1-tert-butyl-3-cyclohexylquinolin-1-ium
SMILESCC(C)(C)[n+]1cc(C2CCCCC2)cc2ccccc21
InChIInChI=1S/C19H26N/c1-19(2,3)20-14-17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)20/h7-8,11-15H,4-6,9-10H2,1-3H3/q+1
InChIKeyIHRPYMDBPIBNAC-UHFFFAOYSA-N
XLogP4.93
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 54.93
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-tert-butyl-2-cyclohexylpyridin-1-ium
CID 155615499
1-oxido-3-piperidin-4-ylquinolin-1-ium
CID 22615509
tert-butylbenzene;cyclohexylbenzene
CID 158089404
CID 159076923
CID 159076923
2,6-dicyclopentylnaphthalene
CID 91354429
6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170405417
1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
3-cyclopentylphenanthrene
CID 173264329
cyclohexylbenzene;1,4-diethylbenzene
CID 174429743
1,3,5-tricyclopentylbenzene
CID 611596
cyclopentylbenzene;iron
CID 158512704

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-cyclohexylquinolin-1-ium?
The IUPAC name of 1-tert-butyl-3-cyclohexylquinolin-1-ium (CID 155615482) is 1-tert-butyl-3-cyclohexylquinolin-1-ium.
What is the SMILES notation for 1-tert-butyl-3-cyclohexylquinolin-1-ium?
The canonical SMILES for 1-tert-butyl-3-cyclohexylquinolin-1-ium is CC(C)(C)[n+]1cc(C2CCCCC2)cc2ccccc21.
What is the InChIKey of 1-tert-butyl-3-cyclohexylquinolin-1-ium?
The InChIKey is IHRPYMDBPIBNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N/c1-19(2,3)20-14-17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)20/h7-8,11-15H,4-6,9-10H2,1-3H3/q+1.
What are the key properties of 1-tert-butyl-3-cyclohexylquinolin-1-ium?
1-tert-butyl-3-cyclohexylquinolin-1-ium has a molecular weight of 268.42 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyclohexylquinolin-1-ium is sourced from PubChem (CID 155615482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).