3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile

C20H19N2O2+ — CID 66602796

IUPAC3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile
SMILESCc1c2cc(CO)c(CO)cc2cc(-c2cccc(C#N)c2)[n+]1C
InChIInChI=1S/C20H19N2O2/c1-13-19-8-18(12-24)17(11-23)7-16(19)9-20(22(13)2)15-5-3-4-14(6-15)10-21/h3-9,23-24H,11-12H2,1-2H3/q+1
InChIKeyUCFDRZBTJOCTBP-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.50
Rot. Bonds3

About 3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile

3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile (PubChem CID 66602796) has the molecular formula C20H19N2O2+ and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile
PubChem CID66602796
Molecular FormulaC20H19N2O2+
Molecular Weight319.38 g/mol
Exact Mass319.14
IUPAC Name3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile
SMILESCc1c2cc(CO)c(CO)cc2cc(-c2cccc(C#N)c2)[n+]1C
InChIInChI=1S/C20H19N2O2/c1-13-19-8-18(12-24)17(11-23)7-16(19)9-20(22(13)2)15-5-3-4-14(6-15)10-21/h3-9,23-24H,11-12H2,1-2H3/q+1
InChIKeyUCFDRZBTJOCTBP-UHFFFAOYSA-N
XLogP2.50
TPSA68.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile?
The IUPAC name of 3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile (CID 66602796) is 3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile.
What is the SMILES notation for 3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile?
The canonical SMILES for 3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile is Cc1c2cc(CO)c(CO)cc2cc(-c2cccc(C#N)c2)[n+]1C.
What is the InChIKey of 3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile?
The InChIKey is UCFDRZBTJOCTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2O2/c1-13-19-8-18(12-24)17(11-23)7-16(19)9-20(22(13)2)15-5-3-4-14(6-15)10-21/h3-9,23-24H,11-12H2,1-2H3/q+1.
What are the key properties of 3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile?
3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile has a molecular weight of 319.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,7-bis(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-3-yl]benzonitrile is sourced from PubChem (CID 66602796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).