3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium

C103H107F3N16S+4 — CID 159834382

About 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium

3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium (PubChem CID 159834382) has the molecular formula C103H107F3N16S+4 and a molecular weight of 1661.18 g/mol. Its IUPAC name is 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium.

Molecular Properties

• Compound Name: 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium
• PubChem CID: 159834382
• Molecular Formula: C103H107F3N16S+4
• Molecular Weight: 1661.18 g/mol
• Exact Mass: 1659.87
• IUPAC Name: 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium
• SMILES: Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C)nc3[n+](C)c2-c2cc(C(C)(C)C)c3ccccc3c2C)c(C)c1.Cc1nc2nc3ccccc3nc2[n+](C)c1-c1cc(C(C)(C)C)c2ccccc2c1C.Cc1nc2nc[n+](C)c(-c3sc4ccccc4c3C)c2nc1C.[2H]C([2H])([2H])c1nc2nc(C)c(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c2nc1C
• InChI: InChI=1S/C33H34F3N4.C27H27N4.C25H29N4.C18H17N4S/c1-17-14-18(2)26(19(3)15-17)27-28(40(9)31-30(38-27)39-29(21(5)37-31)33(34,35)36)24-16-25(32(6,7)8)23-13-11-10-12-22(23)20(24)4;1-16-18-11-7-8-12-19(18)21(27(3,4)5)15-20(16)24-17(2)28-25-26(31(24)6)30-23-14-10-9-13-22(23)29-25;1-14-18-11-9-10-12-19(18)21(25(5,6)7)13-20(14)22-17(4)27-23-24(29(22)8)28-16(3)15(2)26-23;1-10-13-7-5-6-8-14(13)23-17(10)16-15-18(19-9-22(16)4)21-12(3)11(2)20-15/h10-16H,1-9H3;7-15H,1-6H3;9-13H,1-8H3;5-9H,1-4H3/q4*+1/i;;2D3
• InChIKey: QOSYPMJXBWWHIA-BSVCOORKSA-N
• XLogP: 22.79
• TPSA: 170.20 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.18
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium?

The IUPAC name of 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium (CID 159834382) is 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium.

What is the SMILES notation for 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium?

The canonical SMILES for 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium is Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C)nc3[n+](C)c2-c2cc(C(C)(C)C)c3ccccc3c2C)c(C)c1.Cc1nc2nc3ccccc3nc2[n+](C)c1-c1cc(C(C)(C)C)c2ccccc2c1C.Cc1nc2nc[n+](C)c(-c3sc4ccccc4c3C)c2nc1C.[2H]C([2H])([2H])c1nc2nc(C)c(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c2nc1C.

What is the InChIKey of 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium?

The InChIKey is QOSYPMJXBWWHIA-BSVCOORKSA-N. The full InChI is InChI=1S/C33H34F3N4.C27H27N4.C25H29N4.C18H17N4S/c1-17-14-18(2)26(19(3)15-17)27-28(40(9)31-30(38-27)39-29(21(5)37-31)33(34,35)36)24-16-25(32(6,7)8)23-13-11-10-12-22(23)20(24)4;1-16-18-11-7-8-12-19(18)21(27(3,4)5)15-20(16)24-17(2)28-25-26(31(24)6)30-23-14-10-9-13-22(23)29-25;1-14-18-11-9-10-12-19(18)21(25(5,6)7)13-20(14)22-17(4)27-23-24(29(22)8)28-16(3)15(2)26-23;1-10-13-7-5-6-8-14(13)23-17(10)16-15-18(19-9-22(16)4)21-12(3)11(2)20-15/h10-16H,1-9H3;7-15H,1-6H3;9-13H,1-8H3;5-9H,1-4H3/q4*+1/i;;2D3;.

What are the key properties of 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium?

3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium has a molecular weight of 1661.18 g/mol, XLogP of 22.79, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2,4-dimethylpyrazino[2,3-b]quinoxalin-4-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;3,6,7-trimethyl-4-(3-methyl-1-benzothiophen-2-yl)pteridin-3-ium is sourced from PubChem (CID 159834382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).