2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium

C27H31N2O+ — CID 176823009

IUPAC2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
SMILESCc1cc(C)c2c(oc3c4c(ccc32)C(C)(C)CCC4(C)C)c1-c1cncc[n+]1C
InChIInChI=1S/C27H31N2O/c1-16-14-17(2)22(20-15-28-12-13-29(20)7)25-21(16)18-8-9-19-23(24(18)30-25)27(5,6)11-10-26(19,3)4/h8-9,12-15H,10-11H2,1-7H3/q+1
InChIKeyHKOWFBDJMDFVLZ-UHFFFAOYSA-N
MW399.56 g/mol
LogP6.44
Rot. Bonds1

About 2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium

2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium (PubChem CID 176823009) has the molecular formula C27H31N2O+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium.

Molecular Properties

Compound Name2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
PubChem CID176823009
Molecular FormulaC27H31N2O+
Molecular Weight399.56 g/mol
Exact Mass399.24
IUPAC Name2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
SMILESCc1cc(C)c2c(oc3c4c(ccc32)C(C)(C)CCC4(C)C)c1-c1cncc[n+]1C
InChIInChI=1S/C27H31N2O/c1-16-14-17(2)22(20-15-28-12-13-29(20)7)25-21(16)18-8-9-19-23(24(18)30-25)27(5,6)11-10-26(19,3)4/h8-9,12-15H,10-11H2,1-7H3/q+1
InChIKeyHKOWFBDJMDFVLZ-UHFFFAOYSA-N
XLogP6.44
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.44
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

1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 176822408
1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium
CID 176822439
1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 176822804
1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 176822565
6,17,17,20,20-pentamethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4(9),5,7,10,12,14,16(21)-octaene
CID 176822456
1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline
CID 176822700
1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium
CID 176822853
4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822891
1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline
CID 176823005
3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene
CID 176822545
5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822713
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrazin-1-ium;2-(7,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium;bis(2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium);1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrazin-1-ium
CID 162214400

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium?
The IUPAC name of 2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium (CID 176823009) is 2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium.
What is the SMILES notation for 2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium?
The canonical SMILES for 2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium is Cc1cc(C)c2c(oc3c4c(ccc32)C(C)(C)CCC4(C)C)c1-c1cncc[n+]1C.
What is the InChIKey of 2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium?
The InChIKey is HKOWFBDJMDFVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O/c1-16-14-17(2)22(20-15-28-12-13-29(20)7)25-21(16)18-8-9-19-23(24(18)30-25)27(5,6)11-10-26(19,3)4/h8-9,12-15H,10-11H2,1-7H3/q+1.
What are the key properties of 2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium?
2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium has a molecular weight of 399.56 g/mol, XLogP of 6.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium is sourced from PubChem (CID 176823009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).