6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium

C23H18N3+ — CID 155638923

IUPAC6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium
SMILES[C-]#[N+]c1ccc2c(-c3cc(-c4cccnc4)ccc3C)[n+](C)ccc2c1
InChIInChI=1S/C23H18N3/c1-16-6-7-17(19-5-4-11-25-15-19)14-22(16)23-21-9-8-20(24-2)13-18(21)10-12-26(23)3/h4-15H,1,3H3/q+1
InChIKeyVAKKWGQLVMPBCB-UHFFFAOYSA-N
MW336.42 g/mol
LogP5.25
Rot. Bonds2

About 6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium

6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium (PubChem CID 155638923) has the molecular formula C23H18N3+ and a molecular weight of 336.42 g/mol. Its IUPAC name is 6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium
PubChem CID155638923
Molecular FormulaC23H18N3+
Molecular Weight336.42 g/mol
Exact Mass336.15
IUPAC Name6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium
SMILES[C-]#[N+]c1ccc2c(-c3cc(-c4cccnc4)ccc3C)[n+](C)ccc2c1
InChIInChI=1S/C23H18N3/c1-16-6-7-17(19-5-4-11-25-15-19)14-22(16)23-21-9-8-20(24-2)13-18(21)10-12-26(23)3/h4-15H,1,3H3/q+1
InChIKeyVAKKWGQLVMPBCB-UHFFFAOYSA-N
XLogP5.25
TPSA21.13 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.42
LogP ≤ 55.25
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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Related Compounds

2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
CID 155638920
1-(5-cyclopentyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638801
1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638753
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638456
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639182
cyclopentyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637545
cyclohexyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638337
2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638266
3-(5-methylnaphthalen-2-yl)pyridine
CID 126628486
6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 155639106
3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium
CID 161452940

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium?
The IUPAC name of 6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium (CID 155638923) is 6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium?
The canonical SMILES for 6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium is [C-]#[N+]c1ccc2c(-c3cc(-c4cccnc4)ccc3C)[n+](C)ccc2c1.
What is the InChIKey of 6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium?
The InChIKey is VAKKWGQLVMPBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N3/c1-16-6-7-17(19-5-4-11-25-15-19)14-22(16)23-21-9-8-20(24-2)13-18(21)10-12-26(23)3/h4-15H,1,3H3/q+1.
What are the key properties of 6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium?
6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium has a molecular weight of 336.42 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 155638923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).