2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile

C19H17N2O2+ — CID 5156634

IUPAC2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile
SMILESCOc1ccc(C[n+]2ccc3ccccc3c2C#N)cc1OC
InChIInChI=1S/C19H17N2O2/c1-22-18-8-7-14(11-19(18)23-2)13-21-10-9-15-5-3-4-6-16(15)17(21)12-20/h3-11H,13H2,1-2H3/q+1
InChIKeyIRFVDAJXNRVXKO-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.06
Rot. Bonds4

About 2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile

2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile (PubChem CID 5156634) has the molecular formula C19H17N2O2+ and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile
PubChem CID5156634
Molecular FormulaC19H17N2O2+
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile
SMILESCOc1ccc(C[n+]2ccc3ccccc3c2C#N)cc1OC
InChIInChI=1S/C19H17N2O2/c1-22-18-8-7-14(11-19(18)23-2)13-21-10-9-15-5-3-4-6-16(15)17(21)12-20/h3-11H,13H2,1-2H3/q+1
InChIKeyIRFVDAJXNRVXKO-UHFFFAOYSA-N
XLogP3.06
TPSA46.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium
CID 11000922
methyl 1-[(3,4-dimethoxyphenyl)methyl]-4-methoxypyridin-1-ium-2-carboxylate bromide
CID 46914424
3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 54525996
3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile
CID 42627879
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
2-[2-(2-methoxyphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 20994075
9-[(3,4-dimethoxyphenyl)methyl]acridine;hydrochloride
CID 117068960
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
2-(2-cyanophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2565300
1-(3,4-dimethoxyphenyl)-N-[(E)-1-naphthalen-1-ylethylideneamino]methanamine
CID 133169027
2-(3,4-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]ethanamine
CID 5158918
3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
CID 32661982

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile (CID 5156634) is 2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile is COc1ccc(C[n+]2ccc3ccccc3c2C#N)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile?
The InChIKey is IRFVDAJXNRVXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2O2/c1-22-18-8-7-14(11-19(18)23-2)13-21-10-9-15-5-3-4-6-16(15)17(21)12-20/h3-11H,13H2,1-2H3/q+1.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile?
2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile has a molecular weight of 305.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-1-carbonitrile is sourced from PubChem (CID 5156634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).