2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile

C23H22N3+ — CID 166054833

IUPAC2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile
SMILES[C-]#[N+]C(C)(C#N)c1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)ccc2c1
InChIInChI=1S/C23H22N3/c1-15-11-16(2)17(3)21(12-15)22-20-8-7-19(23(4,14-24)25-5)13-18(20)9-10-26(22)6/h7-13H,1-4,6H3/q+1
InChIKeyMEGNGZXCXAVUEW-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.91
Rot. Bonds2

About 2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile

2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile (PubChem CID 166054833) has the molecular formula C23H22N3+ and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile.

Molecular Properties

Compound Name2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile
PubChem CID166054833
Molecular FormulaC23H22N3+
Molecular Weight340.45 g/mol
Exact Mass340.18
IUPAC Name2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile
SMILES[C-]#[N+]C(C)(C#N)c1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)ccc2c1
InChIInChI=1S/C23H22N3/c1-15-11-16(2)17(3)21(12-15)22-20-8-7-19(23(4,14-24)25-5)13-18(20)9-10-26(22)6/h7-13H,1-4,6H3/q+1
InChIKeyMEGNGZXCXAVUEW-UHFFFAOYSA-N
XLogP4.91
TPSA32.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639182
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
triethyl-[3-methyl-4-(2,3,5-trimethylphenyl)benzo[f]isoquinolin-3-ium-8-yl]silane
CID 166015601
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695
tert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane;tert-butyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]-diphenylsilane;tert-butyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-diphenylsilane
CID 160584594
7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium
CID 176592451
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
CID 155638004
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155637991
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
CID 166054842
6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 155639106

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile?
The IUPAC name of 2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile (CID 166054833) is 2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile.
What is the SMILES notation for 2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile?
The canonical SMILES for 2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile is [C-]#[N+]C(C)(C#N)c1ccc2c(-c3cc(C)cc(C)c3C)[n+](C)ccc2c1.
What is the InChIKey of 2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile?
The InChIKey is MEGNGZXCXAVUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3/c1-15-11-16(2)17(3)21(12-15)22-20-8-7-19(23(4,14-24)25-5)13-18(20)9-10-26(22)6/h7-13H,1-4,6H3/q+1.
What are the key properties of 2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile?
2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile has a molecular weight of 340.45 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile is sourced from PubChem (CID 166054833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).