2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium

C18H25N2+ — CID 155615280

IUPAC2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium
SMILESCC(C)(C)[n+]1cc(C2CCNCC2)c2ccccc2c1
InChIInChI=1S/C18H25N2/c1-18(2,3)20-12-15-6-4-5-7-16(15)17(13-20)14-8-10-19-11-9-14/h4-7,12-14,19H,8-11H2,1-3H3/q+1
InChIKeyOWUZXYZRTYLUGK-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.35
Rot. Bonds1

About 2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium

2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium (PubChem CID 155615280) has the molecular formula C18H25N2+ and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium.

Molecular Properties

Compound Name2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium
PubChem CID155615280
Molecular FormulaC18H25N2+
Molecular Weight269.41 g/mol
Exact Mass269.20
IUPAC Name2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium
SMILESCC(C)(C)[n+]1cc(C2CCNCC2)c2ccccc2c1
InChIInChI=1S/C18H25N2/c1-18(2,3)20-12-15-6-4-5-7-16(15)17(13-20)14-8-10-19-11-9-14/h4-7,12-14,19H,8-11H2,1-3H3/q+1
InChIKeyOWUZXYZRTYLUGK-UHFFFAOYSA-N
XLogP3.35
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Lauryl Isoquinolinium Bromide
CID 7132
4-Aminoisoquinoline
CID 90237
N-Methylisoquinolinium iodide
CID 19850
Lauryl isoquinolinium
CID 7133
3-(4-Ethyl-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540054
1-(1-Phenyl-2-(pyridin-4-yl)ethyl)piperazine
CID 44414874
7-(5-Phenyl-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57485798
1-(Pyridin-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 2791632
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
4-[4-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-but-1-ynyl]-isoquinoline
CID 10830863
2-phenyl-2-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}ethan-1-amine
CID 23646979
4-[(1R,2S,5R)-4,4,8-trimethyl-3-azabicyclo[3.3.1]non-7-en-2-yl]quinoline
CID 155528499

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium?
The IUPAC name of 2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium (CID 155615280) is 2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium.
What is the SMILES notation for 2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium?
The canonical SMILES for 2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium is CC(C)(C)[n+]1cc(C2CCNCC2)c2ccccc2c1.
What is the InChIKey of 2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium?
The InChIKey is OWUZXYZRTYLUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2/c1-18(2,3)20-12-15-6-4-5-7-16(15)17(13-20)14-8-10-19-11-9-14/h4-7,12-14,19H,8-11H2,1-3H3/q+1.
What are the key properties of 2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium?
2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium has a molecular weight of 269.41 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-piperidin-4-ylisoquinolin-2-ium is sourced from PubChem (CID 155615280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).