8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide

C17H16BrNO — CID 162665775

IUPAC8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide
SMILESCOc1cccc2cc[n+](-c3cccc(C)c3)cc12.[Br-]
InChIInChI=1S/C17H16NO.BrH/c1-13-5-3-7-15(11-13)18-10-9-14-6-4-8-17(19-2)16(14)12-18;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyYLSWOGYMOLHYJR-UHFFFAOYSA-M
MW330.23 g/mol
LogP0.44
Rot. Bonds2

About 8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide

8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide (PubChem CID 162665775) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide.

Molecular Properties

Compound Name8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide
PubChem CID162665775
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide
SMILESCOc1cccc2cc[n+](-c3cccc(C)c3)cc12.[Br-]
InChIInChI=1S/C17H16NO.BrH/c1-13-5-3-7-15(11-13)18-10-9-14-6-4-8-17(19-2)16(14)12-18;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyYLSWOGYMOLHYJR-UHFFFAOYSA-M
XLogP0.44
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-methoxyphenyl)isoquinolin-2-ium
CID 162675255
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CID 175491197
CID 175491197
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CID 21318708
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1-methoxynaphthalene;oxetane
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(8-methoxynaphthalen-2-yl)methyl-trimethylsilane
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8-methoxy-4-methyl-2-[(3-methylphenyl)methylsulfanyl]quinoline
CID 46302811
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide?
The IUPAC name of 8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide (CID 162665775) is 8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide.
What is the SMILES notation for 8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide?
The canonical SMILES for 8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide is COc1cccc2cc[n+](-c3cccc(C)c3)cc12.[Br-].
What is the InChIKey of 8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide?
The InChIKey is YLSWOGYMOLHYJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16NO.BrH/c1-13-5-3-7-15(11-13)18-10-9-14-6-4-8-17(19-2)16(14)12-18;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of 8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide?
8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide has a molecular weight of 330.23 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(3-methylphenyl)isoquinolin-2-ium bromide is sourced from PubChem (CID 162665775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).