1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium

C27H31N2O+ — CID 176822673

IUPAC1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)c3c(c4c2oc2ccccc24)C(C)(C)CCC3(C)C)cn1
InChIInChI=1S/C27H31N2O/c1-16-15-29(7)19(14-28-16)21-17(2)23-24(27(5,6)13-12-26(23,3)4)22-18-10-8-9-11-20(18)30-25(21)22/h8-11,14-15H,12-13H2,1-7H3/q+1
InChIKeyOAHSZGUHZQZXGC-UHFFFAOYSA-N
MW399.56 g/mol
LogP6.44
Rot. Bonds1

About 1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium

1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium (PubChem CID 176822673) has the molecular formula C27H31N2O+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium.

Molecular Properties

Compound Name1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium
PubChem CID176822673
Molecular FormulaC27H31N2O+
Molecular Weight399.56 g/mol
Exact Mass399.24
IUPAC Name1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)c3c(c4c2oc2ccccc24)C(C)(C)CCC3(C)C)cn1
InChIInChI=1S/C27H31N2O/c1-16-15-29(7)19(14-28-16)21-17(2)23-24(27(5,6)13-12-26(23,3)4)22-18-10-8-9-11-20(18)30-25(21)22/h8-11,14-15H,12-13H2,1-7H3/q+1
InChIKeyOAHSZGUHZQZXGC-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

1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 176822919
1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium
CID 176822597
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 176822868
9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,3,6,6,8-pentamethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 176822715
2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium
CID 169032863
1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 176822722
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140827754
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
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 140828090
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 169032885
1,1,4,4-tetramethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran
CID 171579490
2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
CID 176823009

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium?
The IUPAC name of 1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium (CID 176822673) is 1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium.
What is the SMILES notation for 1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium?
The canonical SMILES for 1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium is Cc1c[n+](C)c(-c2c(C)c3c(c4c2oc2ccccc24)C(C)(C)CCC3(C)C)cn1.
What is the InChIKey of 1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium?
The InChIKey is OAHSZGUHZQZXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O/c1-16-15-29(7)19(14-28-16)21-17(2)23-24(27(5,6)13-12-26(23,3)4)22-18-10-8-9-11-20(18)30-25(21)22/h8-11,14-15H,12-13H2,1-7H3/q+1.
What are the key properties of 1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium?
1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-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 1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium is sourced from PubChem (CID 176822673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).