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

C21H17N2O2+ — CID 140828100

IUPAC5,12-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
SMILESCc1ccc2c(n1)oc1c3cc(C)c(-c4cccc[n+]4C)cc3oc21
InChIInChI=1S/C21H17N2O2/c1-12-10-16-18(11-15(12)17-6-4-5-9-23(17)3)24-19-14-8-7-13(2)22-21(14)25-20(16)19/h4-11H,1-3H3/q+1
InChIKeyAVWSJKFRRKMZMB-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.84
Rot. Bonds1

About 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

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 (PubChem CID 140828100) has the molecular formula C21H17N2O2+ and a molecular weight of 329.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,12-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
PubChem CID140828100
Molecular FormulaC21H17N2O2+
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Name5,12-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
SMILESCc1ccc2c(n1)oc1c3cc(C)c(-c4cccc[n+]4C)cc3oc21
InChIInChI=1S/C21H17N2O2/c1-12-10-16-18(11-15(12)17-6-4-5-9-23(17)3)24-19-14-8-7-13(2)22-21(14)25-20(16)19/h4-11H,1-3H3/q+1
InChIKeyAVWSJKFRRKMZMB-UHFFFAOYSA-N
XLogP4.84
TPSA43.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-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 140827550
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
2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 160680313
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
CID 140827979
6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 154615883
4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250705
2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153210796
1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
CID 140827676
8-methyl-3-(2-methylpropyl)-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252600
5,13-dimethyl-14-(1-methylpyrazin-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 140827950
8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(n1)oc1c3cc(C)c(-c4cccc[n+]4C)cc3oc21.
What is the InChIKey of 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?
The InChIKey is AVWSJKFRRKMZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O2/c1-12-10-16-18(11-15(12)17-6-4-5-9-23(17)3)24-19-14-8-7-13(2)22-21(14)25-20(16)19/h4-11H,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 329.38 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140828100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).