9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline

C22H17N2O+ — CID 140827720

IUPAC9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
SMILESCc1ccc2c(oc3c4cnccc4ccc23)c1-c1cccc[n+]1C
InChIInChI=1S/C22H17N2O/c1-14-6-8-17-16-9-7-15-10-11-23-13-18(15)21(16)25-22(17)20(14)19-5-3-4-12-24(19)2/h3-13H,1-2H3/q+1
InChIKeyJFVYLWFRCRMYGI-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.93
Rot. Bonds1

About 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline

9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline (PubChem CID 140827720) has the molecular formula C22H17N2O+ and a molecular weight of 325.39 g/mol. Its IUPAC name is 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline.

Molecular Properties

Compound Name9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
PubChem CID140827720
Molecular FormulaC22H17N2O+
Molecular Weight325.39 g/mol
Exact Mass325.13
IUPAC Name9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
SMILESCc1ccc2c(oc3c4cnccc4ccc23)c1-c1cccc[n+]1C
InChIInChI=1S/C22H17N2O/c1-14-6-8-17-16-9-7-15-10-11-23-13-18(15)21(16)25-22(17)20(14)19-5-3-4-12-24(19)2/h3-13H,1-2H3/q+1
InChIKeyJFVYLWFRCRMYGI-UHFFFAOYSA-N
XLogP4.93
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.93
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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Related Compounds

2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 171051653
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine
CID 123821862
17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 155648886
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-naphthalen-2-yl-[1]benzofuro[2,3-c]pyridine
CID 167357348
14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140827793
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 164798137

Frequently Asked Questions

What is the IUPAC name of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline?
The IUPAC name of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline (CID 140827720) is 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline.
What is the SMILES notation for 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline?
The canonical SMILES for 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline is Cc1ccc2c(oc3c4cnccc4ccc23)c1-c1cccc[n+]1C.
What is the InChIKey of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline?
The InChIKey is JFVYLWFRCRMYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N2O/c1-14-6-8-17-16-9-7-15-10-11-23-13-18(15)21(16)25-22(17)20(14)19-5-3-4-12-24(19)2/h3-13H,1-2H3/q+1.
What are the key properties of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline?
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline has a molecular weight of 325.39 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline is sourced from PubChem (CID 140827720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).