8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium

C17H16NO2+ — CID 162675255

IUPAC8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium
SMILESCOc1ccc(-[n+]2ccc3cccc(OC)c3c2)cc1
InChIInChI=1S/C17H16NO2/c1-19-15-8-6-14(7-9-15)18-11-10-13-4-3-5-17(20-2)16(13)12-18/h3-12H,1-2H3/q+1
InChIKeyGOTLZBYNOBCKMY-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.13
Rot. Bonds3

About 8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium

8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium (PubChem CID 162675255) has the molecular formula C17H16NO2+ and a molecular weight of 266.32 g/mol. Its IUPAC name is 8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium
PubChem CID162675255
Molecular FormulaC17H16NO2+
Molecular Weight266.32 g/mol
Exact Mass266.12
IUPAC Name8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium
SMILESCOc1ccc(-[n+]2ccc3cccc(OC)c3c2)cc1
InChIInChI=1S/C17H16NO2/c1-19-15-8-6-14(7-9-15)18-11-10-13-4-3-5-17(20-2)16(13)12-18/h3-12H,1-2H3/q+1
InChIKeyGOTLZBYNOBCKMY-UHFFFAOYSA-N
XLogP3.13
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide
CID 162665775
3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile
CID 162666086
1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride
CID 175485719
methanol;1-methoxynaphthalene;neptunium
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4-methoxy-2-benzofuran
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6,25-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene
CID 122386604
3-methoxy-2-(2-naphthalen-2-yloxyethoxy)benzaldehyde
CID 22685612
CID 175491197
CID 175491197
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol
CID 6984913

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium?
The IUPAC name of 8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium (CID 162675255) is 8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium.
What is the SMILES notation for 8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium?
The canonical SMILES for 8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium is COc1ccc(-[n+]2ccc3cccc(OC)c3c2)cc1.
What is the InChIKey of 8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium?
The InChIKey is GOTLZBYNOBCKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NO2/c1-19-15-8-6-14(7-9-15)18-11-10-13-4-3-5-17(20-2)16(13)12-18/h3-12H,1-2H3/q+1.
What are the key properties of 8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium?
8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium has a molecular weight of 266.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(4-methoxyphenyl)isoquinolin-2-ium is sourced from PubChem (CID 162675255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).