6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride

C20H19ClN2O3 — CID 157171667

IUPAC6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride
SMILESCOc1ccc2c[n+]([O-])ccc2c1.COc1ccc2cnccc2c1.Cl
InChIInChI=1S/C10H9NO2.C10H9NO.ClH/c1-13-10-3-2-9-7-11(12)5-4-8(9)6-10;1-12-10-3-2-9-7-11-5-4-8(9)6-10;/h2-7H,1H3;2-7H,1H3;1H
InChIKeyHICGWRPPTFYING-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.15
Rot. Bonds2

About 6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride

6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride (PubChem CID 157171667) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride.

Molecular Properties

Compound Name6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride
PubChem CID157171667
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride
SMILESCOc1ccc2c[n+]([O-])ccc2c1.COc1ccc2cnccc2c1.Cl
InChIInChI=1S/C10H9NO2.C10H9NO.ClH/c1-13-10-3-2-9-7-11(12)5-4-8(9)6-10;1-12-10-3-2-9-7-11-5-4-8(9)6-10;/h2-7H,1H3;2-7H,1H3;1H
InChIKeyHICGWRPPTFYING-UHFFFAOYSA-N
XLogP4.15
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanol;6-methoxyisoquinoline;4-methylphenol
CID 143309135
N-(4-methoxyphenyl)isoquinoline-6-carboxamide
CID 110485186
isoquinolin-6-yl methyl carbonate
CID 22364569
6-phenoxyisoquinoline
CID 170278308
sodium 6-methoxynaphthalen-2-olate
CID 25112534
isoquinolin-6-yl hydrogen carbonate
CID 57194727
5-bromo-7-methoxyisoquinoline
CID 124706607
7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium
CID 70141686
N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107037607
ethane;6-methylisoquinoline
CID 145106291
2-isoquinolin-6-yloxypropanoic acid
CID 82580346
7-methoxyisoquinolin-6-ol;hydrochloride
CID 135539724

Frequently Asked Questions

What is the IUPAC name of 6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride?
The IUPAC name of 6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride (CID 157171667) is 6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride.
What is the SMILES notation for 6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride?
The canonical SMILES for 6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride is COc1ccc2c[n+]([O-])ccc2c1.COc1ccc2cnccc2c1.Cl.
What is the InChIKey of 6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride?
The InChIKey is HICGWRPPTFYING-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C10H9NO.ClH/c1-13-10-3-2-9-7-11(12)5-4-8(9)6-10;1-12-10-3-2-9-7-11-5-4-8(9)6-10;/h2-7H,1H3;2-7H,1H3;1H.
What are the key properties of 6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride?
6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride has a molecular weight of 370.84 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride is sourced from PubChem (CID 157171667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).