7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine

C21H21N2O+ — CID 123821862

IUPAC7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine
SMILESCc1ccc2c(oc3c(C(C)C)cncc32)c1-c1cccc[n+]1C
InChIInChI=1S/C21H21N2O/c1-13(2)16-11-22-12-17-15-9-8-14(3)19(21(15)24-20(16)17)18-7-5-6-10-23(18)4/h5-13H,1-4H3/q+1
InChIKeyZLPUQZFQQCOYJH-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.90
Rot. Bonds2

About 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine (PubChem CID 123821862) has the molecular formula C21H21N2O+ and a molecular weight of 317.41 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine
PubChem CID123821862
Molecular FormulaC21H21N2O+
Molecular Weight317.41 g/mol
Exact Mass317.16
IUPAC Name7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine
SMILESCc1ccc2c(oc3c(C(C)C)cncc32)c1-c1cccc[n+]1C
InChIInChI=1S/C21H21N2O/c1-13(2)16-11-22-12-17-15-9-8-14(3)19(21(15)24-20(16)17)18-7-5-6-10-23(18)4/h5-13H,1-4H3/q+1
InChIKeyZLPUQZFQQCOYJH-UHFFFAOYSA-N
XLogP4.90
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.90
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

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170253625
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile
CID 170253674
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-[6-(2,3-dihydro-1H-inden-5-yl)-3,7-dimethyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051369
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 164798137
1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium
CID 155648896
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]silane
CID 167358131

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine (CID 123821862) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine is Cc1ccc2c(oc3c(C(C)C)cncc32)c1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine?
The InChIKey is ZLPUQZFQQCOYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O/c1-13(2)16-11-22-12-17-15-9-8-14(3)19(21(15)24-20(16)17)18-7-5-6-10-23(18)4/h5-13H,1-4H3/q+1.
What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine?
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine has a molecular weight of 317.41 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 123821862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).