[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol

C23H22NO3+ — CID 66602972

IUPAC[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
SMILESCc1c2cc(CO)c(CO)cc2cc(-c2cccc(-c3ccoc3)c2)[n+]1C
InChIInChI=1S/C23H22NO3/c1-15-22-10-21(13-26)20(12-25)9-19(22)11-23(24(15)2)17-5-3-4-16(8-17)18-6-7-27-14-18/h3-11,14,25-26H,12-13H2,1-2H3/q+1
InChIKeyYKYNQDLCQAAERD-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.88
Rot. Bonds4

About [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol

[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol (PubChem CID 66602972) has the molecular formula C23H22NO3+ and a molecular weight of 360.43 g/mol. Its IUPAC name is [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol.

Molecular Properties

Compound Name[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
PubChem CID66602972
Molecular FormulaC23H22NO3+
Molecular Weight360.43 g/mol
Exact Mass360.16
IUPAC Name[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
SMILESCc1c2cc(CO)c(CO)cc2cc(-c2cccc(-c3ccoc3)c2)[n+]1C
InChIInChI=1S/C23H22NO3/c1-15-22-10-21(13-26)20(12-25)9-19(22)11-23(24(15)2)17-5-3-4-16(8-17)18-6-7-27-14-18/h3-11,14,25-26H,12-13H2,1-2H3/q+1
InChIKeyYKYNQDLCQAAERD-UHFFFAOYSA-N
XLogP3.88
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
The IUPAC name of [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol (CID 66602972) is [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol.
What is the SMILES notation for [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
The canonical SMILES for [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol is Cc1c2cc(CO)c(CO)cc2cc(-c2cccc(-c3ccoc3)c2)[n+]1C.
What is the InChIKey of [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
The InChIKey is YKYNQDLCQAAERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO3/c1-15-22-10-21(13-26)20(12-25)9-19(22)11-23(24(15)2)17-5-3-4-16(8-17)18-6-7-27-14-18/h3-11,14,25-26H,12-13H2,1-2H3/q+1.
What are the key properties of [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol has a molecular weight of 360.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol is sourced from PubChem (CID 66602972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).