1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium

C21H16NO2+ — CID 140827979

IUPAC1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1cccc[n+]1C)oc1oc3ccccc3c12
InChIInChI=1S/C21H16NO2/c1-13-11-16-19(12-15(13)17-8-5-6-10-22(17)2)24-21-20(16)14-7-3-4-9-18(14)23-21/h3-12H,1-2H3/q+1
InChIKeyZAHJXRPNCCKEJL-UHFFFAOYSA-N
MW314.36 g/mol
LogP5.13
Rot. Bonds1

About 1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium

1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium (PubChem CID 140827979) has the molecular formula C21H16NO2+ and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
PubChem CID140827979
Molecular FormulaC21H16NO2+
Molecular Weight314.36 g/mol
Exact Mass314.12
IUPAC Name1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1cccc[n+]1C)oc1oc3ccccc3c12
InChIInChI=1S/C21H16NO2/c1-13-11-16-19(12-15(13)17-8-5-6-10-22(17)2)24-21-20(16)14-7-3-4-9-18(14)23-21/h3-12H,1-2H3/q+1
InChIKeyZAHJXRPNCCKEJL-UHFFFAOYSA-N
XLogP5.13
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.36
LogP ≤ 55.13
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

8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290
2-(4-dibenzofuran-1-yl-2-methylphenyl)-1-methylpyridin-1-ium
CID 171746810
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
CID 153418131
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 158153176
5,12-dimethyl-13-(1-methylpyridin-1-ium-2-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140828100
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile
CID 170252514
1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
CID 140827676
6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 154615883
2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 160680313
1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
CID 148768297
10,14,16-trioxahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene
CID 176865658
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 176787645

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium (CID 140827979) is 1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium is Cc1cc2c(cc1-c1cccc[n+]1C)oc1oc3ccccc3c12.
What is the InChIKey of 1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium?
The InChIKey is ZAHJXRPNCCKEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16NO2/c1-13-11-16-19(12-15(13)17-8-5-6-10-22(17)2)24-21-20(16)14-7-3-4-9-18(14)23-21/h3-12H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium?
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium has a molecular weight of 314.36 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium is sourced from PubChem (CID 140827979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).