7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium

C17H15NO3 — CID 70141686

IUPAC7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium
SMILESCOc1ccc(-c2cc3ccc(OC)cc3c[n+]2[O-])cc1
InChIInChI=1S/C17H15NO3/c1-20-15-6-3-12(4-7-15)17-10-13-5-8-16(21-2)9-14(13)11-18(17)19/h3-11H,1-2H3
InChIKeyYHLSSSKMYPZLFS-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.16
Rot. Bonds3

About 7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium

7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium (PubChem CID 70141686) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium
PubChem CID70141686
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium
SMILESCOc1ccc(-c2cc3ccc(OC)cc3c[n+]2[O-])cc1
InChIInChI=1S/C17H15NO3/c1-20-15-6-3-12(4-7-15)17-10-13-5-8-16(21-2)9-14(13)11-18(17)19/h3-11H,1-2H3
InChIKeyYHLSSSKMYPZLFS-UHFFFAOYSA-N
XLogP3.16
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(6-methoxynaphthalen-2-yl)-3-methyl-1-oxidoimidazol-1-ium
CID 134861684
2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 11149734
2-methoxy-6-phenylnaphthalene
CID 11253308
2-methoxy-6-[6-[6-(6-methylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]naphthalene
CID 58556071
methanesulfonate;4-(6-methoxynaphthalen-2-yl)-1-methylpyridin-1-ium
CID 10712545
5-methoxy-2H-isoindole
CID 122462019
sodium 6-methoxynaphthalen-2-olate
CID 25112534
2-(3-fluorophenyl)-6-methoxynaphthalene
CID 45156519
2-(4-chlorophenyl)-6-methoxynaphthalene
CID 45156517
methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate
CID 67974256
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
6-methoxy-1-oxidoquinolin-1-ium;dihydrate
CID 2724229

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium?
The IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium (CID 70141686) is 7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium is COc1ccc(-c2cc3ccc(OC)cc3c[n+]2[O-])cc1.
What is the InChIKey of 7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium?
The InChIKey is YHLSSSKMYPZLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-20-15-6-3-12(4-7-15)17-10-13-5-8-16(21-2)9-14(13)11-18(17)19/h3-11H,1-2H3.
What are the key properties of 7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium?
7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium has a molecular weight of 281.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 70141686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).