10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene

C36H32N15S+ — CID 123648703

About 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene

10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene (PubChem CID 123648703) has the molecular formula C36H32N15S+ and a molecular weight of 706.82 g/mol. Its IUPAC name is 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene.

Molecular Properties

• Compound Name: 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
• PubChem CID: 123648703
• Molecular Formula: C36H32N15S+
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.27
• IUPAC Name: 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
• SMILES: Cc1ncc(C)n2nc(CCc3nc4c5ccc(-[n+]6cc(C)n7nc(CCc8nc9ccc%10ncccc%10n9n8)nc7c6C)nc5sc4n3C)nc12
• InChI: InChI=1S/C36H32N15S/c1-19-17-38-21(3)33-40-28(44-49(19)33)12-15-29-42-32-23-8-13-30(43-35(23)52-36(32)47(29)5)48-18-20(2)50-34(22(48)4)41-27(45-50)11-10-26-39-31-14-9-24-25(51(31)46-26)7-6-16-37-24/h6-9,13-14,16-18H,10-12,15H2,1-5H3/q+1
• InChIKey: YDONYNAXQMUGBE-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 150.94 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?

The IUPAC name of 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene (CID 123648703) is 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene.

What is the SMILES notation for 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?

The canonical SMILES for 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene is Cc1ncc(C)n2nc(CCc3nc4c5ccc(-[n+]6cc(C)n7nc(CCc8nc9ccc%10ncccc%10n9n8)nc7c6C)nc5sc4n3C)nc12.

What is the InChIKey of 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?

The InChIKey is YDONYNAXQMUGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N15S/c1-19-17-38-21(3)33-40-28(44-49(19)33)12-15-29-42-32-23-8-13-30(43-35(23)52-36(32)47(29)5)48-18-20(2)50-34(22(48)4)41-27(45-50)11-10-26-39-31-14-9-24-25(51(31)46-26)7-6-16-37-24/h6-9,13-14,16-18H,10-12,15H2,1-5H3/q+1.

What are the key properties of 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?

10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene has a molecular weight of 706.82 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[5,8-dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene is sourced from PubChem (CID 123648703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).