7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene

C₃₈H₃₈N₆O+2 — CID 123650729

About 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene

7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene (PubChem CID 123650729) has the molecular formula C₃₈H₃₈N₆O+2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene.

Molecular Properties

• Compound Name: 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
• PubChem CID: 123650729
• Molecular Formula: C₃₈H₃₈N₆O+2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.31
• IUPAC Name: 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
• SMILES: CCC1(C)n2nc(C)cc2-c2cccc[n+]2C1(CC)CC[n+]1c(-c2c(C)ccc3oc4ccccc4c23)cnc2cccnc21
• InChI: InChI=1S/C38H38N6O/c1-6-37(5)38(7-2,43-21-11-10-15-29(43)30-23-26(4)41-44(30)37)19-22-42-31(24-40-28-14-12-20-39-36(28)42)34-25(3)17-18-33-35(34)27-13-8-9-16-32(27)45-33/h8-18,20-21,23-24H,6-7,19,22H2,1-5H3/q+2
• InChIKey: ZTLFJUJMNFLIOJ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 64.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?

The IUPAC name of 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene (CID 123650729) is 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene.

What is the SMILES notation for 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?

The canonical SMILES for 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene is CCC1(C)n2nc(C)cc2-c2cccc[n+]2C1(CC)CC[n+]1c(-c2c(C)ccc3oc4ccccc4c23)cnc2cccnc21.

What is the InChIKey of 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?

The InChIKey is ZTLFJUJMNFLIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O/c1-6-37(5)38(7-2,43-21-11-10-15-29(43)30-23-26(4)41-44(30)37)19-22-42-31(24-40-28-14-12-20-39-36(28)42)34-25(3)17-18-33-35(34)27-13-8-9-16-32(27)45-33/h8-18,20-21,23-24H,6-7,19,22H2,1-5H3/q+2.

What are the key properties of 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?

7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene has a molecular weight of 594.76 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-diethyl-4,7-dimethyl-8-[2-[3-(2-methyldibenzofuran-1-yl)pyrido[2,3-b]pyrazin-4-ium-4-yl]ethyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene is sourced from PubChem (CID 123650729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123650729 — identifiers, structure, computed properties (public domain)

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