2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol

C15H20NO2+ — CID 118460306

IUPAC2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol
SMILESCC(C)c1cc2c(O)c(O)ccc2c[n+]1C(C)C
InChIInChI=1S/C15H19NO2/c1-9(2)13-7-12-11(8-16(13)10(3)4)5-6-14(17)15(12)18/h5-10,18H,1-4H3/p+1
InChIKeyOLWCOBYYGACWCP-UHFFFAOYSA-O
MW246.33 g/mol
LogP3.24
Rot. Bonds2

About 2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol

2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol (PubChem CID 118460306) has the molecular formula C15H20NO2+ and a molecular weight of 246.33 g/mol. Its IUPAC name is 2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol.

Molecular Properties

Compound Name2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol
PubChem CID118460306
Molecular FormulaC15H20NO2+
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol
SMILESCC(C)c1cc2c(O)c(O)ccc2c[n+]1C(C)C
InChIInChI=1S/C15H19NO2/c1-9(2)13-7-12-11(8-16(13)10(3)4)5-6-14(17)15(12)18/h5-10,18H,1-4H3/p+1
InChIKeyOLWCOBYYGACWCP-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol?
The IUPAC name of 2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol (CID 118460306) is 2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol.
What is the SMILES notation for 2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol?
The canonical SMILES for 2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol is CC(C)c1cc2c(O)c(O)ccc2c[n+]1C(C)C.
What is the InChIKey of 2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol?
The InChIKey is OLWCOBYYGACWCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO2/c1-9(2)13-7-12-11(8-16(13)10(3)4)5-6-14(17)15(12)18/h5-10,18H,1-4H3/p+1.
What are the key properties of 2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol?
2,3-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 2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol is sourced from PubChem (CID 118460306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).