2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol

C15H20NO2+ — CID 118460308

IUPAC2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol
SMILESCC(C)c1c[n+](C(C)C)cc2ccc(O)c(O)c12
InChIInChI=1S/C15H19NO2/c1-9(2)12-8-16(10(3)4)7-11-5-6-13(17)15(18)14(11)12/h5-10,18H,1-4H3/p+1
InChIKeyGZTXOGVNSMTSMP-UHFFFAOYSA-O
MW246.33 g/mol
LogP3.24
Rot. Bonds2

About 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol

2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol (PubChem CID 118460308) has the molecular formula C15H20NO2+ and a molecular weight of 246.33 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol.

Molecular Properties

Compound Name2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol
PubChem CID118460308
Molecular FormulaC15H20NO2+
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol
SMILESCC(C)c1c[n+](C(C)C)cc2ccc(O)c(O)c12
InChIInChI=1S/C15H19NO2/c1-9(2)12-8-16(10(3)4)7-11-5-6-13(17)15(18)14(11)12/h5-10,18H,1-4H3/p+1
InChIKeyGZTXOGVNSMTSMP-UHFFFAOYSA-O
XLogP3.24
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propan-2-ylpyridin-1-ium-3,4-diol
CID 58374051
2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol
CID 118460306
bis(2-propan-2-ylphenol);zirconium(2+);dichloride
CID 174391119
8-propan-2-ylnaphthalen-1-ol
CID 10465049
1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol
CID 131972493
2,6-di(propan-2-yl)phenol;silver
CID 174803720
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
bis(2,6-di(propan-2-yl)phenol);titanium;dihydrochloride
CID 87638377
lithium;hydride;2-propan-2-ylphenol
CID 175276368
4-(1-hydroxyethyl)-2-propan-2-ylphenol
CID 82265836
2-fluoro-4-(1-hydroxyethyl)benzene-1,3-diol
CID 117276916
8-sulfanylnaphthalene-1,2-diol
CID 142855011

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol?
The IUPAC name of 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol (CID 118460308) is 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol.
What is the SMILES notation for 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol?
The canonical SMILES for 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol is CC(C)c1c[n+](C(C)C)cc2ccc(O)c(O)c12.
What is the InChIKey of 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol?
The InChIKey is GZTXOGVNSMTSMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO2/c1-9(2)12-8-16(10(3)4)7-11-5-6-13(17)15(18)14(11)12/h5-10,18H,1-4H3/p+1.
What are the key properties of 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol?
2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol has a molecular weight of 246.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol is sourced from PubChem (CID 118460308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).