9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole

C161H151N28S+7 — CID 158728491

About 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole

9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole (PubChem CID 158728491) has the molecular formula C161H151N28S+7 and a molecular weight of 2513.26 g/mol. Its IUPAC name is 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole
• PubChem CID: 158728491
• Molecular Formula: C161H151N28S+7
• Molecular Weight: 2513.26 g/mol
• Exact Mass: 2511.25
• IUPAC Name: 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole
• SMILES: CC1=Cn2c(nc3c4ccccc4c(C)c(-c4c5ccc(C)cc5nc[n+]4C)c32)C1.CC1=Cn2c(nc3c4ccccc4c(C)c(-c4c5ccc(C)cc5nc[n+]4C)c32)C1.CC1=Cn2c(nc3c4ccccc4c(C)c(-c4cc(C)nc[n+]4C)c32)C1.Cc1cc(-c2c(C)c3ccccc3c3nc4n(c23)C=CC4)[n+](C)cn1.Cc1cc2nc3n(c2c(-c2c4scc(C(C)C)c4nc[n+]2C)c1C)C=CC3.Cc1ccc2c(-c3c(C)c(C)cc4nc5n(c34)C=CC5)[n+](C)cnc2c1.[2H]C([2H])([2H])c1cc2nc3n(c2c(-c2c4ccc(C)cc4nc[n+]2C)c1C)C=CC3
• InChI: InChI=1S/2C26H23N4.C22H23N4S.3C22H21N4.C21H19N4/c2*1-15-9-10-20-21(11-15)27-14-29(4)25(20)23-17(3)18-7-5-6-8-19(18)24-26(23)30-13-16(2)12-22(30)28-24;1-12(2)15-10-27-22-19(15)23-11-25(5)21(22)18-14(4)13(3)9-16-20(18)26-8-6-7-17(26)24-16;2*1-13-7-8-16-17(10-13)23-12-25(4)21(16)20-15(3)14(2)11-18-22(20)26-9-5-6-19(26)24-18;1-13-9-19-24-21-17-8-6-5-7-16(17)15(3)20(22(21)26(19)11-13)18-10-14(2)23-12-25(18)4;1-13-11-17(24(3)12-22-13)19-14(2)15-7-4-5-8-16(15)20-21(19)25-10-6-9-18(25)23-20/h2*5-11,13-14H,12H2,1-4H3;6,8-12H,7H2,1-5H3;2*5,7-12H,6H2,1-4H3;5-8,10-12H,9H2,1-4H3;4-8,10-12H,9H2,1-3H3/q7*+1/i;;;2D3
• InChIKey: BXNJGUWHLIRBEB-GTYWVKFCSA-N
• XLogP: 31.32
• TPSA: 242.13 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2513.26
LogP ≤ 5	31.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole?

The IUPAC name of 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole (CID 158728491) is 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole.

What is the SMILES notation for 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole?

The canonical SMILES for 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole is CC1=Cn2c(nc3c4ccccc4c(C)c(-c4c5ccc(C)cc5nc[n+]4C)c32)C1.CC1=Cn2c(nc3c4ccccc4c(C)c(-c4c5ccc(C)cc5nc[n+]4C)c32)C1.CC1=Cn2c(nc3c4ccccc4c(C)c(-c4cc(C)nc[n+]4C)c32)C1.Cc1cc(-c2c(C)c3ccccc3c3nc4n(c23)C=CC4)[n+](C)cn1.Cc1cc2nc3n(c2c(-c2c4scc(C(C)C)c4nc[n+]2C)c1C)C=CC3.Cc1ccc2c(-c3c(C)c(C)cc4nc5n(c34)C=CC5)[n+](C)cnc2c1.[2H]C([2H])([2H])c1cc2nc3n(c2c(-c2c4ccc(C)cc4nc[n+]2C)c1C)C=CC3.

What is the InChIKey of 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole?

The InChIKey is BXNJGUWHLIRBEB-GTYWVKFCSA-N. The full InChI is InChI=1S/2C26H23N4.C22H23N4S.3C22H21N4.C21H19N4/c2*1-15-9-10-20-21(11-15)27-14-29(4)25(20)23-17(3)18-7-5-6-8-19(18)24-26(23)30-13-16(2)12-22(30)28-24;1-12(2)15-10-27-22-19(15)23-11-25(5)21(22)18-14(4)13(3)9-16-20(18)26-8-6-7-17(26)24-16;2*1-13-7-8-16-17(10-13)23-12-25(4)21(16)20-15(3)14(2)11-18-22(20)26-9-5-6-19(26)24-18;1-13-9-19-24-21-17-8-6-5-7-16(17)15(3)20(22(21)26(19)11-13)18-10-14(2)23-12-25(18)4;1-13-11-17(24(3)12-22-13)19-14(2)15-7-4-5-8-16(15)20-21(19)25-10-6-9-18(25)23-20/h2*5-11,13-14H,12H2,1-4H3;6,8-12H,7H2,1-5H3;2*5,7-12H,6H2,1-4H3;5-8,10-12H,9H2,1-4H3;4-8,10-12H,9H2,1-3H3/q7*+1/i;;;2D3;;;.

What are the key properties of 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole?

9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 2513.26 g/mol, XLogP of 31.32, 9 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 158728491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).