2-hydroxy-6-propan-2-ylisoquinolin-2-ium

C12H14NO+ — CID 144540144

IUPAC2-hydroxy-6-propan-2-ylisoquinolin-2-ium
SMILESCC(C)c1ccc2c[n+](O)ccc2c1
InChIInChI=1S/C12H14NO/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h3-9,14H,1-2H3/q+1
InChIKeyPGQCCEKJEWWZOG-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.49
Rot. Bonds1

About 2-hydroxy-6-propan-2-ylisoquinolin-2-ium

2-hydroxy-6-propan-2-ylisoquinolin-2-ium (PubChem CID 144540144) has the molecular formula C12H14NO+ and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-hydroxy-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name2-hydroxy-6-propan-2-ylisoquinolin-2-ium
PubChem CID144540144
Molecular FormulaC12H14NO+
Molecular Weight188.25 g/mol
Exact Mass188.11
IUPAC Name2-hydroxy-6-propan-2-ylisoquinolin-2-ium
SMILESCC(C)c1ccc2c[n+](O)ccc2c1
InChIInChI=1S/C12H14NO/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h3-9,14H,1-2H3/q+1
InChIKeyPGQCCEKJEWWZOG-UHFFFAOYSA-N
XLogP2.49
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-di(propan-2-yl)naphthalene;ethane
CID 142320223
2,9-di(propan-2-yl)pentacene
CID 153380534
ethane;2-propan-2-ylnaphthalene
CID 142226111
2-propan-2-yl-6-(6-propan-2-ylnaphthalen-2-yl)naphthalene
CID 59610790
2-propan-2-ylpentacene
CID 153380535
cumene;ethane;methane;2-propan-2-ylnaphthalene
CID 158431045
6-propan-2-ylnaphthalene-2-carboximidamide
CID 138525860
6-propan-2-ylnaphthalene-2-sulfonamide
CID 142387587
2-(2-phenoxyethoxy)-7-propan-2-ylnaphthalene
CID 90144659
ethane;2-hydroxy-6-methyl-2,7-naphthyridin-2-ium
CID 143610063
1-naphthalen-2-ylethylphosphonous acid
CID 145437029
1-naphthalen-2-ylethanamine
CID 3857145

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 2-hydroxy-6-propan-2-ylisoquinolin-2-ium (CID 144540144) is 2-hydroxy-6-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 2-hydroxy-6-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 2-hydroxy-6-propan-2-ylisoquinolin-2-ium is CC(C)c1ccc2c[n+](O)ccc2c1.
What is the InChIKey of 2-hydroxy-6-propan-2-ylisoquinolin-2-ium?
The InChIKey is PGQCCEKJEWWZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h3-9,14H,1-2H3/q+1.
What are the key properties of 2-hydroxy-6-propan-2-ylisoquinolin-2-ium?
2-hydroxy-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 188.25 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 144540144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).