3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile

C24H17N2O+ — CID 154615324

IUPAC3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile
SMILESCc1cc(C#N)c2c(oc3ccccc32)c1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C24H17N2O/c1-15-13-17(14-25)22-19-9-5-6-10-20(19)27-24(22)21(15)23-18-8-4-3-7-16(18)11-12-26(23)2/h3-13H,1-2H3/q+1
InChIKeyHFGJTAOPBCATDH-UHFFFAOYSA-N
MW349.41 g/mol
LogP5.41
Rot. Bonds1

About 3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile

3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile (PubChem CID 154615324) has the molecular formula C24H17N2O+ and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile
PubChem CID154615324
Molecular FormulaC24H17N2O+
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Name3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile
SMILESCc1cc(C#N)c2c(oc3ccccc32)c1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C24H17N2O/c1-15-13-17(14-25)22-19-9-5-6-10-20(19)27-24(22)21(15)23-18-8-4-3-7-16(18)11-12-26(23)2/h3-13H,1-2H3/q+1
InChIKeyHFGJTAOPBCATDH-UHFFFAOYSA-N
XLogP5.41
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile (CID 154615324) is 3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile is Cc1cc(C#N)c2c(oc3ccccc32)c1-c1c2ccccc2cc[n+]1C.
What is the InChIKey of 3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile?
The InChIKey is HFGJTAOPBCATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2O/c1-15-13-17(14-25)22-19-9-5-6-10-20(19)27-24(22)21(15)23-18-8-4-3-7-16(18)11-12-26(23)2/h3-13H,1-2H3/q+1.
What are the key properties of 3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile?
3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile has a molecular weight of 349.41 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 154615324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).