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

C20H16N3O2+ — CID 140827950

IUPAC5,13-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
SMILESCc1ccc2c(n1)oc1c3ccc(C)c(-c4cncc[n+]4C)c3oc21
InChIInChI=1S/C20H16N3O2/c1-11-4-6-13-17(16(11)15-10-21-8-9-23(15)3)24-19-14-7-5-12(2)22-20(14)25-18(13)19/h4-10H,1-3H3/q+1
InChIKeyHRHYPWFGOLYCEQ-UHFFFAOYSA-N
MW330.37 g/mol
LogP4.23
Rot. Bonds1

About 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

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 (PubChem CID 140827950) has the molecular formula C20H16N3O2+ and a molecular weight of 330.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,13-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
PubChem CID140827950
Molecular FormulaC20H16N3O2+
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name5,13-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
SMILESCc1ccc2c(n1)oc1c3ccc(C)c(-c4cncc[n+]4C)c3oc21
InChIInChI=1S/C20H16N3O2/c1-11-4-6-13-17(16(11)15-10-21-8-9-23(15)3)24-19-14-7-5-12(2)22-20(14)25-18(13)19/h4-10H,1-3H3/q+1
InChIKeyHRHYPWFGOLYCEQ-UHFFFAOYSA-N
XLogP4.23
TPSA55.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123539467
8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123785520
8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 157110962
2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158390958
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
2,7-dimethyl-8-(10-methyl-3,6-diaza-10-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaen-11-yl)-[1]benzofuro[2,3-b]pyridine
CID 140861474
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
8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169053786
2,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;bis(8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine);8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 161120295
2,7-dimethyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317180

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(n1)oc1c3ccc(C)c(-c4cncc[n+]4C)c3oc21.
What is the InChIKey of 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?
The InChIKey is HRHYPWFGOLYCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N3O2/c1-11-4-6-13-17(16(11)15-10-21-8-9-23(15)3)24-19-14-7-5-12(2)22-20(14)25-18(13)19/h4-10H,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 330.37 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140827950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).